metabolite_name CL1 CL2 CL3 CR1 CR2 CR3 NL1 NL2 NL3 NR1 NR2 NR3 NSiL1 NSiL2 NSiL3 NSiR1 NSiR2 NSiR3 SiL1 SiL2 SiL3 SiR1 SiR2 SiR3 Accession Number Molecular Formula Molecular Weight rtimes (min) ANOVA (Log Precursor Intensity) Comparison Level: Sample Biological Replicate Level: MS Sample Factors Treatment:Control-leaf Treatment:Control-leaf Treatment:Control-leaf Treatment:Contro-leaf Treatment:Contro-leaf Treatment:Contro-leaf Treatment:NaCl-Leaf Treatment:NaCl-Leaf Treatment:NaCl-Leaf Treatment:NaCl-Root Treatment:NaCl-Root Treatment:NaCl-Root Treatment:NaCl-Leaf-Si Treatment:NaCl-Leaf-Si Treatment:NaCl-Leaf-Si Treatment:NaCl-Root-Si Treatment:NaCl-Root-Si Treatment:NaCl-Root-Si Treatment:silicon-leaf Treatment:silicon-leaf Treatment:silicon-leaf Treatment:Siicon-root Treatment:Siicon-root Treatment:Siicon-root Chelidonic acid_RT1 8.316815 10.26178 10.1289 10.15506 9.405338 10.23137 9.535872 10.02991 10.30302 5.964598 5.407146 INCHIKEY:PBAYDYUZOSNJGU-UHFFFAOYSA-N C 7H 4O 6 184 7.97 3.74E-04 Cluster of 1,4-Ipomeadiol_RT1 8.908573 8.600857 9.259006 8.424789 9.201004 8.191778 8.478803 8.825971 9.4123 7.993731 8.052072 7.86109 INCHIKEY:AORCXYMSPVAQIZ-UHFFFAOYNA-N C 9H 14O 3 170.1 1.91 0.10124238 (x)-1,2-Propanediol 1-O-b-D-glucopyranoside_RT2 7.921318 8.172683 8.103907 7.905366 7.576303 7.796371 8.171483 8.005651 7.830125 8.032733 8.2686 8.550626 INCHIKEY:AJLVEHFNMNRXNI-UHFFFAOYNA-N C 9H 18O 7 238.1 6.89 3.86E-08 Cluster of 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid_RT1 7.939529 8.501638 8.029018 8.520967 8.544111 9.375352 9.152292 7.946313 8.449083 8.266294 9.623178 8.077656 8.446141 INCHIKEY:ZHNHBUOFMLNZNN-UHFFFAOYNA-N C 11H 18O 4 214.1 1.84 0.3114555 Cluster of 13S-HpOTrE 8.339477 8.641101 8.527734 7.091983 6.85631 8.744471 8.685932 8.669659 8.744477 8.708708 9.055934 8.518141 8.593013 8.363286 6.689285 INCHIKEY:UYQGVDXDXBAABN-FQSPHKRJSA-N C 18H 30O 4 310.2 1.52 5.07E-13 Cluster of Porric acid B_RT1 8.146914 8.379584 8.520746 7.505898 7.508874 7.229716 7.357674 5.882071 6.143794 8.278426 7.3478 6.880039 8.365311 8.907998 9.011005 INCHIKEY:YRDAFVVZXCAVIU-UHFFFAOYSA-N C 15H 12O 6 288.1 7.35 3.31E-07 Cluster of Pseudoecgonine_RT3 8.945703 8.912079 10.29788 8.367847 9.271383 9.198633 8.197682 8.913652 7.242666 10.10314 8.059773 8.346581 8.018826 8.8215 7.434912 8.776501 8.896519 6.905333 8.960287 10.20006 9.085359 10.24505 9.004178 8.666178 INCHIKEY:PHMBVCPLDPDESM-GHNGIAPOSA-N C 9H 15NO 3 185.1 5.73 0.2697257 12S-HpOME(13Z)_RT1 8.308094 9.75154 8.811154 6.606272 7.605557 8.864118 8.50946 9.124054 6.633971 8.845687 8.426387 9.219693 6.538081 8.55001 9.921443 10.11042 6.673228 INCHIKEY:GGEXMBMLNPHTTK-VWILAXROSA-N C 18H 34O 4 314.2 1.53 5.06E-07 Cluster of 5-Heptyltetrahydro-2-oxo-3-furancarboxylic acid_RT3 6.19216 8.856882 6.310938 8.870851 8.844258 8.922063 9.198242 8.506304 6.835227 6.894801 8.924908 8.620652 8.549254 6.886642 6.937116 6.303963 7.685836 7.67807 6.568227 7.04805 INCHIKEY:FCCIDBCBPCNABK-UHFFFAOYNA-N C 12H 20O 4 228.1 5.76 0.3228688 Maltulose 8.824582 8.300565 8.435129 9.655626 9.272132 9.442048 8.6538 7.915107 7.767616 9.559357 9.407771 9.580284 8.116168 7.467908 9.481915 9.509109 9.551738 8.58532 8.944811 9.706247 9.739566 9.830281 9.737958 INCHIKEY:PLAWHUTVTLGRHT-UHFFFAOYSA-N C 24H 44O 22 684.2 9.03 3.48E-06 Cluster of Adenine_RT3 10.05253 10.0086 10.12143 9.073607 9.323338 9.318876 10.61202 10.45986 9.605525 9.099005 9.200843 9.249842 10.3359 10.56024 9.594109 9.298807 9.191083 9.020382 10.17989 9.978437 10.04661 9.367908 9.567173 9.445258 INCHIKEY:GFFGJBXGBJISGV-UHFFFAOYSA-N C 5H 5N 5 135.1 5.8 1.86E-04 Cluster of Squamolone_RT2 8.580115 8.523535 8.449371 8.644554 8.580935 8.76692 8.580778 8.59345 9.051283 9.002303 9.15309 8.895048 8.668046 8.512341 9.085744 8.604667 8.571736 8.543117 8.627058 8.634891 8.383645 8.925999 8.795547 8.891292 INCHIKEY:XYVMBSCIEDOIJQ-UHFFFAOYSA-N C 5H 8N 2O 2 128.1 8.92 0.02300212 Cluster of 5-Oxoprolinate_RT5 10.00196 9.702214 9.81921 9.813292 9.399087 9.446551 10.19335 10.19969 9.646129 9.856407 9.855112 10.08683 10.03757 10.19872 10.03554 9.899134 10.03859 9.869514 9.998964 9.725803 9.722312 9.88007 9.963499 9.757839 INCHIKEY:ODHCTXKNWHHXJC-UHFFFAOYNA-N C 5H 7NO 3 129 8.75 0.059590753 Cluster of (R)-2-ethylmalic acid_RT3 10.35793 10.25624 10.27375 9.725105 9.405781 8.87264 10.43461 10.37784 9.556515 8.668073 8.247792 8.621206 10.38339 10.37583 10.22761 8.974669 9.261764 8.848763 10.5753 10.42507 10.53735 9.348824 9.709722 9.513412 INCHIKEY:YVYGHRNLPUMVBU-UHFFFAOYSA-N C 6H 10O 5 162.1 8.25 5.02E-07 D-Glucaro-1,4-lactone_RT4 10.62831 10.16359 10.25605 9.965013 9.615702 9.600804 10.2289 10.05645 8.720471 9.634543 9.413996 9.410985 9.983572 10.28365 9.46317 9.575105 9.823856 9.503343 10.54379 10.19196 10.35295 9.818451 9.751692 9.743046 INCHIKEY:XECPAIJNBXCOBO-FSWKPHNMNA-N C 6H 8O 7 192 9.7 0.0630126 Cluster of 3-Methylglutaconic acid_RT4 9.58918 9.61251 9.695384 8.751508 8.629635 8.281883 9.463454 9.453889 8.909493 8.439404 8.283035 8.255658 9.315059 9.610184 9.578101 7.812499 8.459942 7.842225 9.61965 9.773386 9.799566 8.697959 8.676042 8.934785 INCHIKEY:WKRBKYFIJPGYQC-DUXPYHPUSA-N C 6H 8O 4 144 8.42 9.44E-08 Cluster of 3-O-Caffeoylshikimic acid_RT1 9.666945 10.04803 9.954579 11.17601 11.12723 10.78454 9.868773 9.84338 8.629947 10.69096 10.68191 10.39376 9.908796 9.693243 9.180369 10.44238 10.50825 10.1154 9.906761 10.13325 10.40353 11.31654 11.42439 11.00539 INCHIKEY:QMPHZIPNNJOWQI-RQOWECAXNA-N C 16H 16O 8 336.1 7.92 4.32E-05 Cluster of 9E,11Z,13Z-octadecatrienoic acid 9.724021 9.826935 9.972601 8.346897 8.572695 8.588166 10.47373 10.44395 9.368872 8.433507 8.159089 8.313443 10.25633 10.53873 9.984859 8.005799 7.938918 8.129314 10.13859 9.944589 10.24669 8.662486 8.811719 8.546461 INCHIKEY:CUXYLFPMQMFGPL-YXABPGESSA-N C 18H 30O 2 278.2 1.51 1.16E-08 ent-Gallocatechin 4'-methyl ether 8.219515 8.758599 8.394197 8.83699 8.877189 8.645282 8.232177 8.220819 9.187781 7.681403 7.121529 7.893696 8.081059 8.032482 7.617352 7.571575 7.814815 6.659991 8.09684 8.544257 8.526441 8.522373 8.740689 8.863361 INCHIKEY:ITDYPNOEEHONAH-HIFRSBDPSA-N C 16H 16O 7 320.1 6.51 0.001040078 Cluster of N-(1-Deoxy-1-fructosyl)glycine_RT5 8.426577 9.000947 8.062387 8.274351 7.732906 7.806584 7.876693 8.355865 8.76897 7.403431 8.486735 7.589717 8.052339 8.131103 8.194567 7.919273 8.350647 8.007518 8.88774 8.274512 8.072016 8.159611 8.412963 8.161689 INCHIKEY:UKKRCTOBKMVJGX-GCPSPYDWNA-N C 8H 15NO 7 237.1 8.03 0.37369144 Cluster of 3-Oxo-1,8-octanedicarboxylic acid_RT1 7.116623 6.942114 7.208278 6.709716 7.77291 7.600221 6.957334 7.510718 8.887568 7.571446 8.012358 8.144236 7.451108 7.232237 9.029628 7.708548 7.640648 7.550183 7.482864 7.176979 7.344477 7.148513 7.656532 7.748389 INCHIKEY:XTQIBFVBYWIHIP-UHFFFAOYSA-N C 10H 16O 5 216.1 1.66 0.5768959 Cluster of 3-Oxo-1,8-octanedicarboxylic acid_RT2 7.064804 7.585541 7.741777 7.502085 8.238569 8.2455 7.697062 8.443271 9.281525 8.662605 8.341316 7.690477 7.899782 8.05215 9.342357 8.087096 7.911261 6.858865 7.332571 7.852327 7.885098 7.662536 7.228214 7.024589 INCHIKEY:XTQIBFVBYWIHIP-UHFFFAOYSA-N C 10H 16O 5 216.1 5.66 0.12666789 Glucose-1,3-mannose oligosaccharide_RT1 10.35301 10.03982 10.11354 10.76663 10.6583 10.59057 10.39643 10.12986 9.568416 10.60235 10.52542 10.54884 10.13708 9.865064 9.805354 10.57006 10.54811 10.53747 10.34234 10.33285 10.93164 10.84408 10.96502 10.72581 INCHIKEY:QIGJYVCQYDKYDW-PGPOJXOFNA-N C 12H 22O 11 342.1 9.03 8.07E-04 Cluster of Norleucine_RT1 9.908652 9.773595 9.779357 9.167354 9.325166 9.09296 10.24204 9.982622 8.991523 9.101771 9.166212 9.230019 10.03293 10.15205 9.554605 8.949133 9.031994 8.962698 9.946006 9.89366 9.822824 9.265193 9.447808 9.281156 INCHIKEY:LRQKBLKVPFOOQJ-YFKPBYRVSA-N C 6H 13NO 2 131.1 7.26 0.001681676 Cluster of Valine_RT2 9.151814 8.965958 8.998038 8.703639 8.652323 8.550815 9.224541 8.897083 8.39883 8.584742 8.742944 8.785625 9.2273 9.082296 9.215644 8.624666 8.676137 8.760599 9.126396 9.066203 8.991899 8.595684 8.784221 8.508183 INCHIKEY:KZSNJWFQEVHDMF-BYPYZUCNSA-N C 5H 11NO 2 117.1 7.95 0.004592161 Allantoic acid 7.323704 7.474538 7.307048 8.627129 8.774204 8.392721 6.020944 7.163844 5.572605 8.0028 7.317548 6.816071 7.102645 5.489499 7.181566 7.967955 6.944146 6.916773 7.268572 7.63373 8.982145 8.899418 8.690874 INCHIKEY:NUCLJNSWZCHRKL-UHFFFAOYSA-N C 4H 8N 4O 4 176.1 8.5 1.17E-04 Palmitoyleicosapentaenoyl phosphatidylcholine 8.223367 8.608758 8.36694 8.427597 8.170567 7.941243 7.489726 7.65823 7.481497 8.304398 7.803675 7.904929 INCHIKEY:KLTHQSWIRFFBRI-KOQZQRJKSA-N C 44H 78NO 8P 779.5 1.62 1.32E-08 2-Keto-3-deoxyoctonic acid 9.703717 9.578156 9.491935 9.131723 8.812006 8.705911 9.448887 9.532446 8.68346 8.482308 8.633905 8.564115 9.502131 9.353815 9.297348 8.61341 8.590562 8.655283 9.79799 9.703067 9.741351 8.979468 9.030697 8.821904 INCHIKEY:NNLZBVFSCVTSLA-UHFFFAOYSA-N C 8H 14O 8 238.1 8.39 6.58E-06 Chelidonic acid_RT2 10.23417 10.21367 8.258173 7.625328 9.732959 8.438481 10.019 10.25073 10.46732 INCHIKEY:PBAYDYUZOSNJGU-UHFFFAOYSA-N C 7H 4O 6 184 8.15 0.053253684 Cluster of Citrulline_RT1 10.43114 10.41652 10.20934 10.15289 10.2601 10.13406 10.69578 10.88815 9.938785 10.2448 10.36324 10.32117 10.48431 10.74306 10.42249 10.38356 10.26701 10.31557 10.39465 9.910975 10.28479 10.28447 10.53129 10.17768 INCHIKEY:RHGKLRLOHDJJDR-BYPYZUCNSA-N C 6H 13N 3O 3 175.1 9.33 0.46258214 Glucose 6-phosphate 8.510933 8.60465 8.636191 8.564798 8.651435 8.676056 8.506152 8.635217 7.455009 8.41535 8.185308 8.20137 8.697424 8.574524 8.157019 7.957503 8.383238 8.239419 8.669662 8.721673 8.840677 8.906775 9.007961 9.017212 INCHIKEY:NBSCHQHZLSJFNQ-DVKNGEFBSA-N C 6H 13O 9P 260 9.21 0.024313001 Cluster of Tyrosine 9.095292 8.832295 8.775208 8.77563 8.439342 8.483916 8.870659 8.842359 8.075807 8.332596 8.531809 8.438584 8.526901 8.430414 8.455038 8.452602 8.470187 8.34124 9.171968 8.447578 8.231945 8.209637 8.589937 8.333967 INCHIKEY:OUYCCCASQSFEME-QMMMGPOBSA-N C 9H 11NO 3 181.1 8.23 0.36104208 Arginine_RT5 9.708525 9.993196 9.972017 10.09003 10.25372 10.41121 10.67961 10.76011 7.775896 10.35594 10.4129 10.38875 10.64285 10.89303 10.20353 9.94857 10.04935 10.09654 10.05883 10.11791 10.19186 10.27801 9.91383 INCHIKEY:ODKSFYDXXFIFQN-BYPYZUCNSA-N C 6H 14N 4O 2 174.1 17.29 0.60618824 PC(18:2(9Z,12Z)/18:2(9Z,12Z))_RT1 9.229836 9.421735 9.122028 9.201201 8.771194 8.65627 8.679513 8.682729 8.46268 9.110821 8.944695 8.925584 INCHIKEY:FVXDQWZBHIXIEJ-LNDKUQBDSA-N C 44H 80NO 8P 781.6 1.65 1.09E-08 Epicatechin_RT3 9.640676 9.456322 9.573238 8.731671 8.690029 8.739295 9.245822 9.034072 8.1952 8.619105 8.71565 9.378109 9.400776 9.04184 8.762882 8.231173 9.846597 8.605581 9.547108 9.389109 9.77159 8.364697 7.76834 7.708386 INCHIKEY:PFTAWBLQPZVEMU-UKRRQHHQSA-N C 15H 14O 6 290.1 7.69 0.007583137 Cluster of Proline_RT1 9.528731 9.337066 9.471189 9.070929 8.637456 8.41402 9.901349 9.742532 9.00782 8.749563 8.585197 9.089612 9.855737 10.07576 9.627532 8.830147 9.076586 8.815975 9.463063 9.474089 9.565304 8.61054 8.734787 8.525579 INCHIKEY:ONIBWKKTOPOVIA-BYPYZUCNSA-N C 5H 9NO 2 115.1 8 6.63E-05 Cluster of 3-oxopimelic acid_RT4 6.265566 8.1766 6.398007 8.044081 5.485489 7.5671 7.071919 6.872831 6.229007 7.172544 5.959214 5.793677 5.666727 7.062011 6.623932 INCHIKEY:IYNRULSFFKEOLT-UHFFFAOYSA-N C 7H 10O 5 174.1 8 0.097519785 Cluster of Glutamic acid_RT2 9.935692 9.65751 9.768011 9.920488 9.817266 9.678485 9.696933 9.812873 9.140759 9.634514 9.650693 9.62802 9.799887 9.797952 9.542254 9.708602 9.639577 9.640424 10.0343 9.92063 10.19825 9.94331 9.995415 9.749113 INCHIKEY:WHUUTDBJXJRKMK-UHFFFAOYSA-N C 5H 9NO 4 147.1 8.57 0.046860743 PC 33:2 7.81323 8.13984 7.89883 7.92702 7.400544 7.13227 7.517715 INCHIKEY:APFZPDJHIAHIFU-PDPOBMTQNA-N C 41H 78NO 8P 743.5 1.65 2.22E-04 Cluster of Phenylalanine_RT1 9.578574 9.506393 9.507378 8.395269 7.116256 7.849988 9.546326 9.666976 8.469716 7.793933 8.401646 8.45998 9.766933 9.75569 9.255951 8.192966 7.862051 8.242049 9.505648 9.634004 9.611179 8.558255 8.687231 8.533768 INCHIKEY:COLNVLDHVKWLRT-UHFFFAOYSA-N C 9H 11NO 2 165.1 6.9 2.97E-05 MLS001333175-01!5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one 7.776133 8.134264 7.936218 8.223533 7.367155 7.639288 8.227517 7.600069 8.130524 7.786872 8.168118 8.39697 INCHIKEY:GZSOSUNBTXMUFQ-UHFFFAOYSA-N C 28H 32O 15 608.2 5.98 1.62E-05 PC(16:0/18:2(9Z,12Z))_RT1 9.034962 9.222739 8.928415 8.972363 8.396029 8.269274 8.361095 8.333385 8.068853 8.719374 8.665406 8.704621 INCHIKEY:JLPULHDHAOZNQI-ZTIMHPMXSA-N C 42H 80NO 8P 757.6 1.68 2.06E-08 Cluster of Lysine_RT1 7.708553 9.129198 9.211805 8.619224 8.919027 9.023141 9.733871 9.57337 7.209276 8.992925 9.036585 9.074809 9.490249 9.693933 7.233442 8.463022 8.535947 8.337302 9.34335 9.371423 9.29016 8.837127 8.795577 8.553537 INCHIKEY:KDXKERNSBIXSRK-YFKPBYRVSA-N C 6H 14N 2O 2 146.1 16.59 0.91743296 Fructose_RT2 10.05436 9.703906 9.808856 9.236463 9.988625 8.89313 8.978473 8.867035 10.70304 9.405326 9.668683 8.938642 10.31974 10.08712 10.90583 10.03298 10.38804 9.88807 INCHIKEY:BJHIKXHVCXFQLS-UYFOZJQFSA-N C 6H 12O 6 180.1 8.04 0.10737097 Cluster of D-Tryptophan 9.012027 8.893236 8.922309 9.382817 9.340631 9.341287 9.129998 8.971622 8.257658 9.341681 9.483102 9.452644 9.383862 9.246009 8.699293 8.869723 8.977154 9.031071 9.068991 9.230903 8.835516 9.038455 8.870475 8.624632 INCHIKEY:QIVBCDIJIAJPQS-SECBINFHSA-N C 11H 12N 2O 2 204.1 7.67 0.040188715 NCGC00180206-02!5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]chromen-4-one_RT1 8.124061 8.832129 8.544676 7.215928 7.493491 6.918707 8.342835 7.84769 6.930583 8.685703 8.341808 7.675324 8.488299 8.647781 8.339621 INCHIKEY:JWESWEUFMKPWPH-UHFFFAOYSA-N C 27H 30O 14 578.2 7.66 2.71E-06 D-Asparagine_RT1 10.34181 10.23065 10.24688 10.67116 10.72215 10.54968 10.50879 10.68841 9.895855 10.58543 10.52291 10.38072 10.58542 10.66597 10.41687 10.6104 10.52442 10.45402 10.57906 10.20992 10.30472 10.70226 10.63627 10.20257 INCHIKEY:DCXYFEDJOCDNAF-UWTATZPHSA-N C 4H 8N 2O 3 132.1 8.98 0.4033324 Fructose_RT3 10.84178 10.65894 10.69517 10.19643 9.262267 10.88351 10.81651 9.933103 9.111646 8.819405 8.726182 10.73226 10.7987 10.62119 9.207989 9.459249 9.16155 10.99834 10.747 9.600297 INCHIKEY:BJHIKXHVCXFQLS-UYFOZJQFSA-N C 6H 12O 6 180.1 8.12 0.006650982 NCGC00384749-01!2-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol_RT2 7.921265 7.990258 7.596601 INCHIKEY:MLMDACHSXKCQIF-UHFFFAOYSA-N C 28H 38O 13 582.2 3.05 0.63247985 Glycerophosphocholine 6.912978 8.149001 7.675691 9.798237 9.750957 9.780293 7.84373 7.881274 7.347813 9.935764 9.986265 9.962205 7.192306 8.495924 7.622326 9.980266 9.950712 9.912799 7.138522 7.73568 8.114959 9.967108 9.881561 9.746875 INCHIKEY:SUHOQUVVVLNYQR-MRVPVSSYSA-N C 8H 20NO 6P 257.1 8.94 6.66E-08 Catechin_RT2 10.12867 10.25136 10.40584 9.787909 9.226148 9.783812 10.09033 9.705097 9.507521 9.534241 10.26077 10.04982 9.832234 8.803566 9.469252 9.05079 10.40784 10.40124 10.73081 10.12645 10.09398 9.903122 INCHIKEY:PFTAWBLQPZVEMU-DZGCQCFKSA-N C 15H 14O 6 290.1 7.64 0.001813849 Raffinose_RT2 9.05415 7.330004 7.663218 9.614161 9.165421 9.353221 7.722853 7.460016 5.200684 9.417542 9.494853 9.387019 7.767653 7.549867 9.858303 9.484766 9.722877 9.845146 8.891989 8.311924 9.123089 9.679831 9.47085 9.449352 INCHIKEY:MUPFEKGTMRGPLJ-BQCSWRFHSA-N C 18H 32O 16 504.2 9.89 0.003588529 Cluster of ADENOSINE_RT3 9.293983 10.01712 9.529684 7.340069 9.150031 9.171298 9.430015 8.666706 8.106412 7.666486 7.39483 7.798987 9.164697 9.019501 9.342443 7.647572 6.776564 7.490509 10.20949 10.10206 10.1968 6.901662 6.895129 7.495895 INCHIKEY:OIRDTQYFTABQOQ-UHFFFAOYSA-N C 10H 13N 5O 4 267.1 5.9 8.41E-06 Cluster of Uridine_RT1 9.119015 9.075075 9.121327 7.381737 7.767652 7.621407 9.329052 9.255692 8.384359 7.631063 6.99271 9.225956 9.374516 8.82987 7.385849 6.65245 9.466915 9.137093 9.155416 6.850897 6.836975 7.564325 INCHIKEY:DRTQHJPVMGBUCF-AYZDMWBASA-N C 9H 12N 2O 6 244.1 6.28 3.93E-07 PC(16:0/18:2(9Z,12Z))_RT3 8.103401 8.551612 8.349641 8.290363 7.991626 INCHIKEY:JLPULHDHAOZNQI-ZTIMHPMXSA-N C 42H 80NO 8P 757.6 5.61 0.001418839 NCGC00385204-01!5-hydroxy-2-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7,8-dimethoxychromen-4-one_RT2 8.49281 8.74848 8.760509 8.836162 7.440456 7.066188 8.902343 8.479496 7.937181 8.373437 8.84166 9.165071 INCHIKEY:JCUIPEIMZRLNKQ-BSTKLLGTSA-N C 23H 24O 12 492.1 3.49 3.57E-06 Cluster of Methionine sulfoxide 9.095233 8.701313 8.647727 8.336903 7.639351 7.719538 8.82639 9.004274 9.496578 7.557151 7.628448 7.811413 8.821686 8.752893 8.60894 7.557249 7.478316 7.731264 9.174829 8.787148 8.482821 7.632752 7.861907 7.782055 INCHIKEY:QEFRNWWLZKMPFJ-YGVKFDHGSA-N C 5H 11NO 3S 165 8.34 1.46E-06 Cytarabine 8.540403 8.579641 8.554201 6.276265 7.260172 6.933175 8.994815 8.416876 7.759905 8.754041 8.865211 8.392637 8.670843 8.760358 8.487811 INCHIKEY:UHDGCWIWMRVCDJ-CCXZUQQUSA-N C 9H 13N 3O 5 243.1 7.46 3.90E-10 L-Targinine_RT2 6.787158 8.341467 8.468244 8.341146 8.921138 9.119952 8.993172 9.055832 9.073481 9.143076 9.159958 8.961709 9.11017 7.550042 8.330019 8.692789 7.981354 8.293772 8.279495 8.90176 8.218576 7.742565 INCHIKEY:NTNWOCRCBQPEKQ-YFKPBYRVSA-N C 7H 16N 4O 2 188.1 16.33 0.57201606 Cluster of D-Aspartic acid_RT2 9.710627 9.620079 9.76988 9.468455 9.404511 9.24332 9.968084 9.85938 9.030251 9.275153 9.084979 9.034046 9.85254 9.927991 9.504755 9.019631 8.891568 8.78435 9.881851 9.788877 9.993259 9.166837 9.577435 9.297202 INCHIKEY:CKLJMWTZIZZHCS-UWTATZPHSA-N C 4H 7NO 4 133 8.72 9.12E-04 Lidocaine 8.025375 8.509213 9.024242 8.497839 INCHIKEY:NNJVILVZKWQKPM-UHFFFAOYSA-N C 14H 22N 2O 234.2 1.43 0.007636238 Caffeic acid 7.776172 8.581062 8.257798 9.891646 9.908072 9.645936 7.974161 7.920652 7.430341 9.480985 9.401287 9.196085 8.317625 8.15735 7.670299 9.189995 9.260813 8.816509 7.888173 8.593143 8.609724 10.06534 10.07123 9.87931 INCHIKEY:QAIPRVGONGVQAS-DUXPYHPUSA-N C 9H 8O 4 180 7.97 1.15E-07 Cluster of Proline_RT3 7.73061 7.420655 8.98665 8.593267 9.064658 6.825729 6.926056 7.647514 INCHIKEY:ONIBWKKTOPOVIA-BYPYZUCNSA-N C 5H 9NO 2 115.1 15.34 0.11728562 Cluster of Raffinose_RT1 9.025513 9.99176 8.562896 9.694235 9.814941 9.820827 8.748458 8.618204 9.313916 9.941778 9.884752 9.770095 10.14357 10.23497 9.846675 8.036167 8.135979 9.130358 10.01514 10.28281 10.07626 9.74849 9.85488 INCHIKEY:MUPFEKGTMRGPLJ-BQCSWRFHSA-N C 18H 32O 16 504.2 9.81 0.30220532 lysoPC 18:2_RT2 8.624184 8.594797 8.484629 8.131968 6.534659 6.819515 7.314384 8.230514 7.733969 7.973003 INCHIKEY:SPJFYYJXNPEZDW-UYZMMGOYNA-N C 26H 50NO 7P 519.3 3.35 9.37E-06 Cluster of Procyanidin B2_RT2 8.128758 6.377162 7.763723 9.009804 8.918578 9.917168 9.584438 8.972418 8.858351 9.702577 10.17654 INCHIKEY:XFZJEEAOWLFHDH-NFJBMHMQSA-N C 30H 26O 12 578.1 13.73 2.93E-07 nicotiflorin_RT2 9.79438 9.56707 9.1485 7.998491 7.339797 6.771709 9.646862 9.689959 8.487273 9.726147 9.708153 9.269236 9.95083 9.705667 9.190618 5.67301 INCHIKEY:RTATXGUCZHCSNG-QHWHWDPRSA-N C 27H 30O 15 594.2 8.18 2.34E-11 PC(16:0/18:2(9Z,12Z))_RT2 8.860072 8.785269 8.555801 8.172625 6.157725 INCHIKEY:JLPULHDHAOZNQI-ZTIMHPMXSA-N C 42H 80NO 8P 757.6 3.08 0.14847729 N-Acetylglutamic acid_RT1 8.426258 8.547607 8.3734 7.460713 8.955881 8.49317 8.838745 9.278516 8.897948 8.823335 8.87379 8.407228 8.64105 9.523915 8.959156 7.717802 8.804525 8.597052 8.328041 8.488143 6.227723 8.828547 INCHIKEY:RFMMMVDNIPUKGG-UHFFFAOYSA-N C 7H 11NO 5 189.1 8.25 0.11191706 Valine_RT1 8.509292 8.723429 8.720013 8.3614 7.67585 8.824992 8.663658 8.641098 9.483114 8.427 8.251796 8.69329 8.462699 8.460248 INCHIKEY:KZSNJWFQEVHDMF-BYPYZUCNSA-N C 5H 11NO 2 117.1 7.17 0.023285892 L-LYSINE_RT2 9.001575 8.660165 8.271898 INCHIKEY:KDXKERNSBIXSRK-UHFFFAOYSA-N C 6H 14N 2O 2 146.1 17.53 0.61001986 Cluster of Phenylalanine_RT2 8.523146 8.430603 9.694251 8.40713 8.417175 9.028432 8.139733 9.119036 8.242439 INCHIKEY:COLNVLDHVKWLRT-UHFFFAOYSA-N C 9H 11NO 2 165.1 6.92 0.66485333 Anandamide (18:2, n-6) 7.623837 7.602942 7.709621 7.990718 7.673549 7.645969 7.488868 4.997985 7.438805 7.658399 7.559842 INCHIKEY:KQXDGUVSAAQARU-HZJYTTRNSA-N C 20H 37NO 2 323.3 1.46 2.90E-04 URIDINE 5'-DIPHOSPHOGALACTOSE_RT2 6.831126 6.729865 6.60985 7.965495 8.389546 8.261669 8.002186 7.959334 8.01999 8.283642 8.274798 8.175505 6.921126 6.485854 6.749996 8.783548 8.505006 8.239208 INCHIKEY:HSCJRCZFDFQWRP-UHFFFAOYSA-N C 15H 24N 2O 17P 2 566.1 9.1 9.19E-13 Cluster of Procyanidin B2_RT4 8.763275 8.311073 8.296981 8.712347 8.337962 7.369206 8.378712 8.792678 9.008841 9.18321 INCHIKEY:XFZJEEAOWLFHDH-NFJBMHMQSA-N C 30H 26O 12 578.1 21.17 9.36E-05 NCGC00168949-02!(2R,3R,4S,5S,6R)-2-[[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol_RT1 7.93377 8.379833 8.006223 8.084602 7.765492 8.578414 7.078344 6.559283 8.329324 7.878629 6.202003 7.984362 8.233741 8.016257 5.719415 INCHIKEY:PQQRNPDHSJDAGV-OVYNBQGTSA-N C 28H 38O 13 582.2 2.34 0.040527325 Cluster of PE 36:4 8.068822 8.394696 8.411598 8.273746 8.183514 8.173386 7.958837 7.923435 7.996883 8.20853 8.008069 8.061189 INCHIKEY:PLKYDXQGWDAMGP-DBDYCEQWNA-N C 41H 74NO 8P 739.5 1.36 7.07E-09 Cluster of Procyanidin B2_RT1 5.787962 6.835423 9.082493 9.406181 9.120409 7.052373 9.557145 8.055782 8.648685 9.173062 6.444211 INCHIKEY:XFZJEEAOWLFHDH-NFJBMHMQSA-N C 30H 26O 12 578.1 8.36 9.45E-04 Cluster of 6-Succinoaminopurine _RT1 6.306457 6.593633 7.89724 8.800119 7.938907 7.726614 9.094194 8.62796 8.507522 8.770644 7.702896 8.575878 8.561886 7.929917 7.996836 INCHIKEY:PQBHLXAMWLYHTB-UHFFFAOYSA-N C 9H 9N 5O 3 235.1 3.23 0.019011367 Arginine_RT4 9.22466 8.961534 9.690615 INCHIKEY:ODKSFYDXXFIFQN-BYPYZUCNSA-N C 6H 14N 4O 2 174.1 16.09 0.6033265 Procyanidin B2_RT3 8.820646 9.306258 INCHIKEY:XFZJEEAOWLFHDH-NFJBMHMQSA-N C 30H 26O 12 578.1 14.77 0.52676654 Glu-Leu_RT2 8.2345 8.333748 7.922746 8.462025 8.79702 6.805405 8.447475 8.521151 8.225666 8.732608 8.751081 8.589086 INCHIKEY:YBAFDPFAUTYYRW-YUMQZZPRSA-N C 11H 20N 2O 5 260.1 7.82 1.09E-06 Cluster of 5-Hydroxy-3',4'-methylenedioxy-6'',6''-dimethylpyrano[2'',3'':7,8]isoflavone_RT1 8.736051 7.994917 8.088376 8.826198 8.478003 8.593239 8.021639 8.488462 9.005147 8.644505 8.892246 9.053879 7.955225 7.780701 8.595783 8.418866 8.626652 8.725391 8.723159 8.315989 9.446923 8.658528 8.719453 INCHIKEY:XLRBYZGRJYOZSC-UHFFFAOYSA-N C 21H 16O 6 364.1 8.77 0.16270988 Phytosphingosine_RT4 7.72649 7.852712 6.927649 8.796175 INCHIKEY:AERBNCYCJBRYDG-KSZLIROESA-N C 18H 39NO 3 317.3 4.5 0.5569613 Cluster of Guanosine 8.380733 8.366969 8.458858 7.169285 7.224496 7.190543 8.599498 8.150121 7.493149 6.856807 8.396599 8.504316 8.027457 8.592196 8.533178 8.35338 5.986847 6.741139 6.122285 INCHIKEY:NYHBQMYGNKIUIF-UUOKFMHZSA-N C 10H 13N 5O 5 283.1 7.85 3.00E-08 Phytosphingosine_RT3 7.879595 7.847251 8.858208 8.785776 INCHIKEY:AERBNCYCJBRYDG-KSZLIROESA-N C 18H 39NO 3 317.3 3.95 0.02036236 Leu-Leu 7.798497 8.000025 8.01046 5.957949 8.324103 7.576287 7.192847 6.657837 6.818052 7.900706 7.695945 7.034044 6.728681 7.473216 8.002112 7.561437 6.77518 6.293108 INCHIKEY:LCPYQJIKPJDLLB-UWVGGRQHSA-N C 12H 24N 2O 3 244.2 1.5 0.039140698 Cluster of Allixin_RT2 8.684655 8.694456 8.678079 8.833793 7.769418 8.736167 8.885962 8.771231 8.949997 8.837354 6.691458 8.447033 8.631185 8.262303 8.297179 8.711416 8.542477 6.451289 8.743279 8.696145 8.444699 9.24314 6.857977 7.175011 INCHIKEY:OHRPDNHRQKOLGN-UHFFFAOYSA-N C 12H 18O 4 226.1 5.01 0.6070793 Anandamide (18:3, n-3) 7.47063 7.638508 7.789806 8.20454 8.283178 7.467467 7.791862 7.702224 7.731966 7.828351 INCHIKEY:HBJXRRXWHSHZPU-PDBXOOCHSA-N C 20H 35NO 2 321.3 1.49 0.00826581 Cluster of MG(18:2(9Z,12Z)/0:0/0:0)[rac] 8.562649 8.636142 8.770326 7.914576 8.127151 8.039644 8.833744 8.177243 7.118159 7.813258 8.495637 8.227385 7.093163 6.134445 6.737752 6.454576 8.236499 8.722908 8.790915 7.756084 7.610387 7.64698 INCHIKEY:WECGLUPZRHILCT-HZJYTTRNSA-N C 21H 38O 4 354.3 1.41 0.001371921 Cluster of 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid_RT4 9.238058 9.235678 6.619423 9.853148 7.431638 9.115594 8.659391 9.129802 9.619472 7.407904 6.851993 8.6967 9.1897 8.889317 8.983709 INCHIKEY:ZHNHBUOFMLNZNN-UHFFFAOYNA-N C 11H 18O 4 214.1 5.71 0.04939704 Kaempferide_RT1 8.651414 8.266736 9.04919 8.509405 9.024722 8.920281 6.832581 6.606639 6.744006 8.155298 8.251982 8.235203 7.799011 7.02981 9.043197 8.742315 8.37856 INCHIKEY:SQFSKOYWJBQGKQ-UHFFFAOYSA-N C 16H 12O 6 300.1 6.62 0.002092575 PA(16:0/0:0)_RT2 7.960071 7.674835 INCHIKEY:YNDYKPRNFWPPFU-GOSISDBHSA-N C 19H 39O 7P 410.2 6.25 0.5406021 PC(18:2(9Z,12Z)/18:2(9Z,12Z))_RT2 7.683515 8.621703 8.597706 8.397428 6.345905 6.797795 7.910086 6.479011 7.421468 INCHIKEY:FVXDQWZBHIXIEJ-LNDKUQBDSA-N C 44H 80NO 8P 781.6 2.89 0.001254735 4-Methylumbelliferyl .beta.-D-glucopyranoside_RT2 7.189022 7.059572 7.070476 8.512979 7.76445 7.283019 7.185551 7.21445 7.029066 5.566195 6.528948 6.354179 7.872624 7.477901 7.402029 6.619823 INCHIKEY:YUDPTGPSBJVHCN-YMILTQATSA-N C 16H 18O 8 338.1 6.58 0.011460194 NCGC00180666-02!(2R,3S,4S,5R,6S)-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol_RT2 8.442532 8.839331 9.121963 9.295483 6.986035 6.059417 8.840069 8.481059 8.624126 7.916163 5.674461 8.223099 7.788325 8.996219 INCHIKEY:GGIDHIBVLYVTAU-QGPLIYBISA-N C 20H 30O 13 478.2 5.56 0.08012545 Triacetin_RT1 7.44928 7.872276 7.507036 6.707958 7.594871 7.600996 7.750842 6.232447 7.49239 7.606691 7.115669 8.092888 6.542462 6.641746 6.790443 7.275055 7.0087 6.438894 INCHIKEY:URAYPUMNDPQOKB-UHFFFAOYSA-N C 9H 14O 6 218.1 1.59 0.04959633 PC 34:3 8.028121 8.301782 8.103903 8.100086 7.328897 7.052498 6.721403 7.122334 7.846011 7.495507 7.633301 INCHIKEY:PPCVNZFMCABQCL-YKTYPUHDNA-N C 42H 78NO 8P 755.5 1.65 1.95E-07 DL-Norepinephrine_RT2 7.884647 8.089306 8.152762 8.514741 8.311124 6.17241 8.545909 8.613138 7.664726 7.98947 8.1103 8.549274 INCHIKEY:SFLSHLFXELFNJZ-UHFFFAOYSA-N C 8H 11NO 3 169.1 3.19 3.79E-06 Cluster of Val-Ile_RT1 7.9238 8.127471 6.079985 8.919163 8.514311 8.23531 8.320143 6.517149 6.773027 8.357435 8.086779 8.553834 7.00291 8.244903 6.511902 8.348404 8.617042 5.647759 6.140979 INCHIKEY:PNVLWFYAPWAQMU-CIUDSAMLSA-N C 11H 22N 2O 3 230.2 1.79 0.019449791 2'-O-Methyladenosine 7.62839 7.30426 7.654797 7.97809 7.694131 7.884699 7.821518 7.107126 7.462751 9.326764 7.053204 INCHIKEY:FPUGCISOLXNPPC-IOSLPCCCSA-N C 11H 15N 5O 4 281.1 2.89 0.042671077 N-a-Acetyl-L-arginine 7.47495 7.719083 7.657919 8.311851 8.054548 7.448736 7.849205 8.056943 7.632721 7.653623 7.369147 7.641457 INCHIKEY:SNEIUMQYRCDYCH-LURJTMIESA-N C 8H 16N 4O 3 216.1 8.97 2.46E-05 Cluster of Gly-Val_RT1 7.506361 7.131729 8.168189 7.558698 7.056931 7.733898 7.70856 7.424632 7.222241 INCHIKEY:STKYPAFSDFAEPH-LURJTMIESA-N C 7H 14N 2O 3 174.1 6.64 0.001275914 Epicatechin_RT5 8.620423 INCHIKEY:PFTAWBLQPZVEMU-UKRRQHHQSA-N C 15H 14O 6 290.1 13.6 0.46627465 Salicin_RT2 7.527224 7.54889 7.442651 7.993476 8.261173 8.006796 7.504944 6.893013 7.973421 7.686303 8.121871 7.558866 6.278617 7.217888 6.179194 7.105897 7.428303 7.637059 8.110984 7.668232 7.650609 INCHIKEY:NGFMICBWJRZIBI-SYLRKERUSA-N C 13H 18O 7 286.1 6.33 0.005302757 NCGC00180666-02!(2R,3S,4S,5R,6S)-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol_RT3 8.240265 8.508391 8.316351 8.535972 8.605256 8.267932 8.461318 8.260929 8.373133 8.558791 8.657641 8.359484 INCHIKEY:GGIDHIBVLYVTAU-QGPLIYBISA-N C 20H 30O 13 478.2 5.53 0.33223522 Diglycolic acid_RT2 10.79847 10.67778 10.83894 9.970048 10.05082 9.850108 10.92396 10.70834 9.734761 9.647932 9.410418 9.511887 10.81717 10.69965 10.37719 9.341731 9.605526 9.370694 10.73715 10.67053 10.95382 9.96224 9.918832 9.776195 INCHIKEY:QEVGZEDELICMKH-UHFFFAOYSA-N C 4H 6O 5 134 9.03 1.22E-05 Dimethyl-L-arginine 7.97065 8.282417 8.120459 8.539767 8.359005 8.791706 8.450439 8.59855 8.630929 8.670414 8.850723 6.113235 7.121896 7.794109 7.822841 8.213714 8.20784 8.153484 7.091296 INCHIKEY:YDGMGEXADBMOMJ-LURJTMIESA-N C 8H 18N 4O 2 202.1 15.15 0.76714313 6-Hydroxypentadecanedioic acid 7.12761 6.046466 INCHIKEY:PNEJUHLZEPRMHF-UHFFFAOYNA-N C 15H 28O 5 288.2 5.61 0.50333244 NCGC00169650-03!5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one 9.099826 8.941384 9.026031 5.637624 9.057406 8.976986 8.169332 9.124918 9.000398 8.788651 9.154374 9.14626 9.053552 INCHIKEY:OVMFOVNOXASTPA-UHFFFAOYSA-N C 26H 28O 14 564.1 7.95 1.33E-15 L-Xylonate_RT3 9.542244 9.544913 9.621109 8.827094 8.925998 8.592208 9.678754 9.738596 9.282352 8.503139 8.471202 8.524533 9.746033 9.854263 9.744076 8.679526 8.589898 8.528547 9.831849 9.688637 9.915972 9.082652 9.088133 8.791273 INCHIKEY:QXKAIJAYHKCRRA-WCPAMKQWNA-N C 5H 10O 6 166 8.18 1.36E-09 Chicoric acid 9.025204 9.107513 9.102216 8.723888 8.550583 7.375288 8.517405 8.10323 8.065336 9.041587 8.988411 8.97911 INCHIKEY:YDDGKXBLOXEEMN-QFZCZCNSSA-N C 22H 18O 12 474.1 7.85 3.48E-08 3-Hydroxy-2H-pyran-2-one_RT5 8.774969 8.779829 8.897146 7.239455 6.834455 7.654409 8.806664 8.161489 6.132417 7.547966 7.269636 7.24262 8.185954 8.407864 7.475611 7.515517 7.871906 7.380864 8.490672 8.510588 8.547352 6.959446 7.451846 INCHIKEY:LIPRKYKMVQPYPG-UHFFFAOYSA-N C 5H 4O 3 112 9.68 0.017076846 Tridecylbenzenesulfonic acid_RT1 8.706804 9.273539 8.983735 8.717556 8.820863 8.751906 8.995215 8.553915 8.540209 8.564052 8.508627 8.667739 8.671623 8.618815 8.477174 8.52447 8.63767 8.603166 8.598689 8.638973 8.77573 8.546438 8.292069 8.746506 INCHIKEY:ANZWOARUBDXLMN-UHFFFAOYSA-N C 19H 32O 3S 340.2 1.09 0.08438852 Cluster of 6Z,9Z-octadecadienoic acid_RT1 9.761239 9.729697 9.908599 9.183148 9.305851 9.293514 10.17889 10.27889 9.247149 8.936478 8.771467 8.868275 10.22355 10.31674 9.827614 8.775476 8.774321 8.735005 9.92419 9.877814 10.06974 9.400862 9.592595 9.303068 INCHIKEY:ZMKDEQUXYDZSNN-UTJQPWESSA-N C 18H 32O 2 280.2 1.5 7.96E-06 13-Hydroxy-5'-O-methylmelledonal_RT1 8.941691 9.450036 9.336257 8.64864 8.955512 8.857734 9.473522 9.353827 8.478397 8.913413 8.890685 8.773746 9.256126 9.172511 8.687648 8.598944 8.619558 8.443507 9.197503 9.306314 9.532039 9.027308 8.734956 8.603789 INCHIKEY:GEZFFZYSQRTAPC-UHFFFAOYNA-N C 24H 30O 9 462.2 1.54 0.039540906 Kelampayoside A_RT1 5.777152 6.690809 6.615732 7.936958 8.09533 8.265388 6.319066 6.70093 8.012016 7.545004 7.029256 6.79901 5.890033 7.356773 7.547239 7.316273 6.673078 7.335889 7.344304 7.854508 7.245048 7.382679 INCHIKEY:CKGKQISENBKOCA-UHFFFAOYSA-N C 20H 30O 13 478.2 1.52 2.75E-04 MG 16:0 8.656251 8.79169 8.857347 8.513041 8.843031 8.795068 8.885299 8.199295 7.166499 8.671395 8.051177 8.019342 8.617455 8.343604 7.331342 8.127446 8.232901 7.908437 8.430088 8.700951 8.72988 8.577996 8.155735 8.198508 INCHIKEY:QHZLMUACJMDIAE-LGWFVXIRNA-N C 19H 38O 4 330.3 1.44 0.28463262 Octyl heptanoate_RT1 7.439455 7.274872 7.433727 6.723212 7.246092 7.340119 7.362369 7.533317 8.013133 7.267386 7.312286 7.338091 7.654197 7.534747 7.835416 7.073716 6.979162 7.010393 7.515551 7.487128 7.269169 6.230829 7.333751 7.351128 INCHIKEY:XAZROQGRFWCMBU-UHFFFAOYSA-N C 15H 30O 2 242.2 1.48 0.06307553 4-O-alpha-D-Glucopyranuronosyl-D-galactose 8.342153 8.118575 8.20612 8.198781 7.995614 8.101773 8.287333 8.238679 7.489768 8.435955 8.246282 8.189297 8.414337 8.221726 7.887824 8.139926 8.120837 7.882027 8.629051 8.585248 8.534023 8.558661 8.302298 8.46012 INCHIKEY:KJBWXIYXECDDOT-UHFFFAOYNA-N C 12H 20O 12 356.1 9.48 0.046965465 cis-1,2-dimethylcyclohexane_RT4 8.440805 8.541512 8.581768 8.264178 8.708645 8.370587 8.667475 8.602421 8.394453 8.325282 8.308588 8.694261 8.699444 9.696322 8.150444 8.080711 8.146296 8.574336 8.651451 8.622367 8.110044 9.371725 INCHIKEY:KVZJLSYJROEPSQ-OCAPTIKFSA-N C 8H 16 112.1 7.7 0.33726355 D-(-)-Fructose_RT5 9.956725 9.998171 9.937515 9.525261 9.45883 9.375306 10.23394 10.2589 9.329652 9.613237 9.430191 9.451506 10.12371 10.26758 9.864141 9.540624 9.455507 9.214797 10.08851 9.966412 10.24554 9.681049 9.681965 9.648123 INCHIKEY:RFSUNEUAIZKAJO-VRPWFDPXSA-N C 6H 12O 6 180.1 9.83 0.002902072 1,7-Dimethylguanosine_RT4 8.353482 8.279743 8.503605 8.087728 8.540811 9.358358 9.235753 7.928742 8.52111 9.325828 9.55468 6.199587 7.849751 8.463178 8.034402 INCHIKEY:AISVAXNALHBFPC-IOSLPCCCSA-N C 12H 17N 5O 5 311.1 3.22 0.014899969 Cluster of 12-HpODE 8.718936 8.816396 8.85099 6.875147 7.782403 7.538869 8.602349 8.79935 8.240467 6.644772 6.804738 8.899057 8.779872 8.686048 6.675224 6.948903 6.183403 8.850873 8.952436 8.578234 6.242611 7.032499 7.396002 INCHIKEY:SYVVYQKENYQBSX-MMFCQQQJSA-N C 18H 32O 4 312.2 1.54 2.16E-07 9,10,18-TriHOME(12)_RT1 9.240547 9.200031 9.306645 7.564372 6.319528 9.234532 9.368001 8.946619 6.396044 9.557252 9.435215 9.436023 6.228654 6.518783 9.315465 9.429467 9.143101 6.903586 INCHIKEY:NFBTXRAFZLIQAU-XBXARRHUSA-N C 18H 34O 5 330.2 1.55 1.27E-09 Erythritol bis(carbonate)_RT2 9.140183 9.168848 9.252806 7.743486 7.638349 8.10476 9.172037 8.594179 6.979915 8.062999 7.829071 7.990355 8.518783 8.829961 7.786325 7.81482 8.265014 7.816242 8.635736 8.898085 8.945566 7.971878 6.833982 7.904827 INCHIKEY:ZWGIZHOZSXFSNW-UHFFFAOYSA-N C 6H 6O 6 174 9.6 0.024789229 Glucopyranosylmoranoline_RT3 10.29145 10.29512 10.28589 9.893409 9.726871 9.262959 10.4269 10.58655 9.242331 8.646338 8.758015 8.769563 10.32446 10.31273 9.858608 9.140357 9.247572 8.860078 10.30909 10.16282 10.2672 9.978924 10.20821 9.849065 INCHIKEY:GNVIYGFSOIHFHK-NIKVEEOSSA-N C 12H 23NO 9 325.1 8.56 6.88E-05 2-Hydroxydecanedioic acid_RT2 6.781334 5.830856 7.155255 7.004966 7.379393 6.742411 6.898933 8.65621 7.580916 7.293672 7.237948 7.124529 7.014934 7.334044 7.479166 7.061989 8.654242 7.005872 6.72739 6.590465 6.564351 7.384039 INCHIKEY:LPIOYESQKJFWPQ-UHFFFAOYSA-N C 10H 18O 5 218.1 5.81 0.5799516 11,15-dimethyl-hexadecanoic acid_RT1 8.182824 8.217663 8.370024 8.283565 8.324656 8.694133 8.340538 8.389091 9.407904 8.53797 8.555994 8.498061 8.593199 8.548627 9.675849 8.611367 8.69565 8.399536 8.256945 8.327095 8.457417 8.464765 8.452727 8.484531 INCHIKEY:NYKISRLKEWYNPX-UHFFFAOYSA-N C 18H 36O 2 284.3 1.45 0.32052803 MG(14:0/0:0/0:0) 7.858967 8.071189 8.131064 7.88921 8.247133 8.217044 8.071165 8.215698 8.231564 8.028301 7.889389 7.957158 8.372784 8.271444 8.689532 7.899258 7.847387 7.745299 8.207069 8.229222 8.240393 7.943404 8.164659 8.18639 INCHIKEY:DCBSHORRWZKAKO-INIZCTEOSA-N C 17H 34O 4 302.2 1.46 0.002001548 Auxin a_RT1 8.926965 9.005404 9.077126 7.241005 6.818907 9.374906 9.336126 8.851762 6.827828 6.583961 9.44608 9.386701 9.364612 6.555363 6.559407 9.074976 9.029386 8.964205 7.030239 INCHIKEY:RKOUCPMGBBKLNK-UHFFFAOYNA-N C 18H 32O 5 328.2 1.55 7.82E-11 (3R,7R)-1,3,7-Octanetriol 8.398391 8.938863 8.34728 7.952079 8.376509 8.563228 8.481743 7.710575 8.214057 7.872975 7.599123 8.416984 7.985237 7.699325 7.954765 7.45753 7.759198 7.994399 8.280038 8.304004 7.84489 7.93812 INCHIKEY:NGACGNKKNNNNHK-UHFFFAOYNA-N C 8H 18O 3 162.1 1.46 0.25172678 Cluster of dimethadione_RT3 8.420519 8.308074 7.290266 6.473022 6.464704 8.505836 9.104309 8.65125 9.700866 7.811371 8.175134 8.413579 8.360051 6.82482 INCHIKEY:JYJFNDQBESEHJQ-UHFFFAOYSA-N C 5H 7NO 3 129 6.35 1.17E-05 3,10-dihydroxydecanoic acid 8.047045 8.448105 8.126591 7.699269 7.910467 8.150023 8.277531 7.652514 7.992313 7.051912 7.084994 7.957248 7.887221 5.038171 7.565341 6.971221 7.305019 7.612167 7.837347 7.83516 6.812057 6.749676 INCHIKEY:WXCLDXYQUQDNDB-UHFFFAOYSA-N C 10H 20O 4 204.1 1.36 0.5529 2-Methoxyestrone 3-glucuronide 8.274341 8.104078 8.376824 8.716267 8.91493 8.998487 8.704515 8.3913 6.448811 9.07253 9.018335 8.922848 8.865211 8.600479 7.674945 8.813574 8.956774 8.511785 8.104691 8.440896 8.269967 9.16807 8.652626 8.44423 INCHIKEY:NZTHZDNDYACBSX-FJNWEKAQSA-N C 25H 32O 9 476.2 1.52 0.17380774 Dodecylbenzenesulfonic acid 8.764297 9.336577 9.053135 8.847208 8.97455 8.877886 9.13313 8.707336 8.854219 8.676808 8.626062 8.763854 8.79266 8.795166 9.140301 8.638745 8.785683 8.718976 8.704305 8.696539 8.859646 8.750386 8.461066 8.855289 INCHIKEY:KWXICGTUELOLSQ-UHFFFAOYSA-N C 18H 30O 3S 326.2 1.1 0.1528291 Pterosupin 5.788817 8.901622 8.263419 8.053129 5.808986 8.419151 8.506592 7.757358 7.095702 6.816348 7.780226 6.475893 7.609843 6.807924 8.657941 8.716625 7.695337 INCHIKEY:PXLWOFBAEVGBOA-UHFFFAOYSA-N C 21H 24O 10 436.1 7.91 5.06E-05 Dillenetin_RT1 7.416989 7.719166 7.524286 8.077047 7.563891 7.545783 8.179029 8.174106 8.063646 7.355181 8.004582 7.77166 INCHIKEY:MHALJYZRPGYQSI-UHFFFAOYSA-N C 17H 14O 7 330.1 1.63 1.28E-06 Cluster of Rhamnazin 3-rutinoside_RT2 8.479843 8.60809 8.592062 8.655259 8.316078 8.314283 8.907075 8.581902 8.736664 8.5383 8.638134 8.768749 INCHIKEY:JUIYKRQGQJORHH-KIWIUEIVSA-N C 29H 34O 16 638.2 5.97 4.71E-08 Caryatin_RT2 7.724504 8.057662 8.015601 7.809898 8.131503 7.812835 6.699398 6.24849 8.194733 8.191744 8.12131 8.213076 8.101254 8.303268 INCHIKEY:AOFQCVDYMNHCKD-UHFFFAOYSA-N C 17H 14O 7 330.1 5.96 7.42E-13 cis-3 and trans-2-Hexenyl propionate_RT6 7.74953 8.307283 7.993668 8.166165 8.822246 7.728275 7.656209 INCHIKEY:FSVMLWOLZHGCQX-OSLIHGISNA-N C 15H 14O 6 290.1 21.16 0.23568551 trans-1,2-dimethylcyclohexane_RT3 9.131047 9.47928 9.254155 9.406681 8.559855 9.142378 9.106744 9.111469 9.06751 8.919756 9.308575 9.311392 INCHIKEY:KVZJLSYJROEPSQ-HTQZYQBOSA-N C 8H 16 112.1 6.61 0.008400124 Cluster of Tetradecenoylcarnitine 8.184276 8.365146 8.43422 6.507837 8.185236 7.866706 8.634553 8.692657 7.70489 7.956945 8.595612 8.656198 8.215254 8.592907 8.214384 7.051982 6.20816 8.1132 8.396452 8.539044 8.219321 6.013017 INCHIKEY:NNCBVXBBLABOCB-UHFFFAOYSA-N C 21H 39NO 4 369.3 1.43 0.004744053 5-Hydroxy-7,4'-dimethoxy-6,8-di-C-prenylflavanone 5-O-galactoside 6.694808 6.693616 6.772842 7.767995 7.913781 8.084949 6.777937 6.66956 8.128798 7.6787 7.530291 6.795291 6.660545 5.784456 7.557276 8.678463 8.866454 6.712214 7.44846 7.073445 8.156204 7.357846 7.790517 INCHIKEY:AQXMPPOEJPDCFL-UHFFFAOYSA-N C 25H 30O 10 490.2 1.52 2.76E-04 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose_RT2 8.275943 8.150505 8.011703 8.403647 8.322943 8.301149 8.08954 8.471003 7.704934 7.679705 7.55145 8.35331 8.433827 8.119491 8.027283 7.977413 8.576901 INCHIKEY:HUEOABWGBTXQNF-LGFOQWRMNA-N C 10H 19NO 7 265.1 9.15 0.003714376 D-Glucaro-1,4-lactone_RT1 7.740543 8.312771 8.54188 7.622127 7.667466 6.386417 6.659625 7.029745 8.345643 8.713091 8.874495 INCHIKEY:XECPAIJNBXCOBO-FSWKPHNMNA-N C 6H 8O 7 192 7.28 4.87E-07 Cluster of Threonine 8.501767 8.356355 8.31496 8.377961 8.483263 8.750219 8.590835 8.567836 7.948013 8.477855 8.69608 8.79435 8.684441 8.617898 8.335298 8.45865 8.294081 8.407211 8.64243 8.509305 8.302692 8.473705 8.359189 8.208349 INCHIKEY:AYFVYJQAPQTCCC-GBXIJSLDSA-N C 4H 9NO 3 119.1 8.63 0.4833582 Sesamol_RT3 8.118738 8.213219 8.451168 9.099976 8.31694 7.463283 7.594593 7.76017 8.096696 8.776107 INCHIKEY:LUSZGTFNYDARNI-UHFFFAOYSA-N C 7H 6O 3 138 8.33 0.038615827 MG 18:0 8.524576 8.755337 8.789676 8.541409 8.829629 8.81734 8.776569 8.08097 6.870596 8.704902 8.039543 8.105066 8.560867 8.213614 6.982184 8.169628 8.261826 8.010087 8.401778 8.620208 8.622234 8.589417 8.147095 8.188787 INCHIKEY:VBICKXHEKHSIBG-GNLPSFAGNA-N C 21H 42O 4 358.3 1.45 0.31188914 (Z)-Tamarindienal_RT1 9.039456 8.969614 9.032598 8.446622 8.164757 7.545984 9.068694 8.87839 8.366214 7.41278 7.615081 9.048077 9.034319 8.910483 8.149139 8.270139 7.520452 9.217823 9.092816 9.156007 7.969985 8.345875 8.211007 INCHIKEY:RFTMILUWMDIPHH-NSCUHMNNSA-N C 6H 6O 3 126 8.19 4.60E-06 5-O-beta-D-Xylopyranosyl-L-arabinose 8.317611 8.098531 8.065822 6.862216 7.840985 7.877408 6.709575 8.178952 7.917789 7.4615 6.661401 7.119967 8.460764 7.946084 7.603994 6.814717 7.477745 7.361979 INCHIKEY:NXRFRJQIYCYJKT-BCPXLOOFNA-N C 10H 18O 9 282.1 8.65 6.81E-05 D-Glucoheptose_RT2 8.806562 9.031835 9.007426 8.055012 6.899481 9.170892 8.90918 8.699142 8.756267 8.77035 8.782162 8.768685 INCHIKEY:YPZMPEPLWKRVLD-PJEQPVAWSA-N C 7H 14O 7 210.1 6.98 0.00180323 SORBATE_RT4 6.302364 7.208388 7.328439 7.192187 6.004188 6.738939 6.647954 8.116316 8.302032 8.223482 INCHIKEY:WSWCOQWTEOXDQX-MQQKCMAXSA-N C 6H 8O 2 112.1 8.4 4.07E-09 2-methyl-dodecanedioic acid_RT1 7.225832 INCHIKEY:WQASHJMJHNWVAP-UHFFFAOYSA-N C 13H 24O 4 244.2 1.86 0.46627465 trans-1,2-dimethylcyclohexane_RT1 8.721324 8.719773 8.836194 8.527391 8.649688 8.413692 8.4738 8.720567 8.545737 8.478075 8.626032 8.702864 8.588913 8.491255 INCHIKEY:KVZJLSYJROEPSQ-HTQZYQBOSA-N C 8H 16 112.1 1.82 0.47734505 Oleoside dimethyl ester_RT1 5.477418 8.557131 8.796046 8.696559 6.284995 8.650127 8.260483 8.396272 5.657301 8.152666 8.153831 7.978477 6.25174 8.637086 8.195382 8.242678 INCHIKEY:KYVUMEGNMQDSHO-YWEYNIOJNA-N C 18H 26O 11 418.1 5.8 2.77E-10 12alpha-Hydroxy-3-oxo-5alpha-cholan-24-oic Acid_RT1 8.337002 8.541079 8.734026 8.646633 8.121476 8.615495 8.36058 8.318098 8.487863 8.279653 8.322685 INCHIKEY:WMUMZOAFCDOTRW-QKNMYQEKSA-N C 24H 38O 4 390.3 1.91 0.5344434 Pentyl octanoate_RT2 7.976447 INCHIKEY:GJWGZSBNFSBUPX-UHFFFAOYSA-N C 13H 26O 2 214.2 29.01 0.46627465 Acetylisoniazid_RT1 8.990997 8.61195 9.278998 6.339434 9.259266 8.758285 8.577378 8.724076 6.188217 8.481663 8.633425 8.614831 8.435163 6.058608 INCHIKEY:CVBGNAKQQUWBQV-UHFFFAOYSA-N C 8H 9N 3O 2 179.1 4.21 3.64E-04 8-Hydroxy-7-methylguanine 6.013592 6.617795 7.323891 7.099084 6.787233 6.449274 INCHIKEY:VHPXSVXJBWZORQ-UHFFFAOYSA-N C 6H 7N 5O 2 181.1 5.86 0.13922243 Avocadyne 4-acetate 8.232489 8.309277 8.416008 7.996759 8.091115 8.170983 8.48625 8.75864 8.252275 7.690726 7.590284 7.755491 8.763413 8.681934 8.744264 7.521786 7.679391 7.351235 8.442539 8.560165 8.625845 7.871163 8.297648 8.057781 INCHIKEY:FHGZOCAZNHYWAL-UHFFFAOYSA-N C 19H 34O 4 326.2 1.44 1.56E-07 Cluster of Safflomin A 9.111523 9.126811 9.132686 9.07539 9.136654 8.1841 9.045877 8.942 8.725302 9.205814 9.110077 9.341542 INCHIKEY:NNXHCBKOBDDJFM-UTCJRWHENA-N C 27H 32O 16 612.2 8.58 7.69E-08 Cluster of alpha-licanic acid 7.970978 8.294516 8.442848 6.797458 7.964917 7.911361 8.733489 8.389194 8.807514 7.171109 6.851048 6.981133 8.48203 8.951301 8.853845 7.07663 7.043095 6.996568 8.151381 8.419513 8.367607 6.552702 7.200068 7.345243 INCHIKEY:DTRGDWOPRCXRET-WPOADVJFSA-N C 18H 28O 3 292.2 1.6 3.44E-06 formyl 2E,4Z,6Z-decatrienoate_RT9 8.201343 8.35724 8.498161 8.46954 8.44894 7.942298 8.530424 6.797379 8.305037 8.196185 8.670783 6.149587 6.413265 8.161379 8.444588 7.613879 6.339042 7.713581 INCHIKEY:DLNQRJFVXCCDKL-YXABPGESSA-N C 11H 16O 2 180.1 21.57 0.03303372 13-Hydroxy-5'-O-methylmelledonal_RT2 7.64228 7.120775 7.568509 7.818446 7.798055 7.813966 7.773802 7.271273 6.676902 7.590555 INCHIKEY:GEZFFZYSQRTAPC-UHFFFAOYNA-N C 24H 30O 9 462.2 2.68 0.26854593 MG 16:3 7.860374 8.181046 8.208882 6.385086 6.86692 8.570329 8.691769 8.302999 6.95809 6.39678 6.586051 8.55258 8.693678 8.792256 8.490639 8.445952 8.633522 6.58267 7.051722 7.073232 INCHIKEY:BMVSKUNQCIBZEP-CQXHLCGLNA-N C 19H 32O 4 324.2 1.46 1.27E-10 Ombuin_RT3 8.277705 8.399554 8.431731 8.51426 8.757116 8.023925 8.809877 8.822577 8.461615 8.712338 8.64479 8.77981 INCHIKEY:BWORNNDZQGOKBY-UHFFFAOYSA-N C 17H 14O 7 330.1 9.11 1.26E-07 PHENETHYLAMINE_RT6 10.58532 10.61268 10.15098 10.35865 10.16015 10.73035 10.06824 10.08898 10.36598 11.24799 10.08506 10.02605 9.977641 10.27398 10.47517 10.27498 10.67337 INCHIKEY:BHHGXPLMPWCGHP-UHFFFAOYSA-N C 8H 11N 121.1 21.09 0.921021 D-Manno-2-heptulose_RT3 8.937378 9.133599 9.134227 9.32192 9.396841 9.297614 9.273746 9.256312 8.844031 9.229637 9.286093 9.163232 9.167281 9.24942 9.137942 9.176847 9.135291 9.153843 9.112069 9.187965 9.319774 9.49256 9.444286 9.148758 HMDB:HMDB29935 C 7H 14O 7 210.1 8.11 0.13649507 Benzyl O-[arabinofuranosyl-(1->6)-glucoside]_RT3 8.981915 9.230218 8.959446 8.837873 8.696607 8.486873 8.496501 7.581575 8.984577 7.960548 8.017023 7.94348 8.193128 8.586871 8.537887 8.718756 7.870351 INCHIKEY:VLAZYPZGDJXPDY-UHFFFAOYNA-N C 18H 26O 10 402.2 6.23 0.004484851 L-xylono-1,4-lactone_RT2 9.102222 9.123116 9.310501 8.104705 8.109855 8.148483 9.4331 9.368629 9.089435 8.242247 8.048819 8.143856 9.331241 9.371101 9.378697 7.836158 7.870533 7.896762 9.356159 9.261873 9.482409 8.19383 7.896124 8.006135 INCHIKEY:CUOKHACJLGPRHD-NUNKFHFFSA-N C 5H 8O 5 148 8.72 1.30E-12 Cluster of Dimetan_RT4 6.790283 8.029186 7.978014 8.259049 8.439715 8.561782 8.164088 7.543265 8.368914 8.355841 8.313464 8.160148 8.042818 7.49447 8.214032 8.145974 8.196806 7.83293 8.162529 8.096647 8.543578 8.30828 8.336575 INCHIKEY:ITEQSCBLCCNACE-UHFFFAOYSA-N C 11H 17NO 3 211.1 8.37 0.06404578 Hydroxysepiapterin_RT4 8.283896 8.21648 8.371014 7.569151 8.484588 9.184115 9.196902 7.532643 8.395256 9.279341 9.527993 6.201156 8.719762 8.273488 8.092594 INCHIKEY:QHNIUIKIRXYAAW-BYPYZUCNSA-N C 9H 11N 5O 4 253.1 4.69 0.013228825 xi-7-Hydroxyhexadecanedioic acid 7.089557 6.806249 INCHIKEY:BNKCVLYEVLBHCL-UHFFFAOYNA-N C 16H 30O 5 302.2 1.9 0.540752 (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate 7.436763 7.869924 7.614182 7.230914 7.318912 7.835709 7.634628 6.56358 7.124111 7.412733 7.228593 7.658351 7.350791 6.892499 6.979944 7.149811 6.787296 7.575426 7.772657 7.89826 6.558653 6.719391 6.831242 INCHIKEY:PCHXAHPLKORHMW-UHFFFAOYNA-N C 23H 28O 8 432.2 1.58 0.045150988 Pemirolast_RT1 9.226455 7.634243 INCHIKEY:HIANJWSAHKJQTH-UHFFFAOYSA-N C 10H 8N 6O 228.1 1.21 0.49371493 Avocadene 2-acetate_RT2 8.303414 8.163762 8.16362 8.718176 8.904737 8.165815 7.849965 5.22458 8.445631 8.480953 8.074397 7.741139 8.552271 7.039228 7.915118 7.880873 8.90098 7.601245 7.893206 7.827894 8.283875 8.406405 7.736815 INCHIKEY:LUIGTZGBXWZJAX-UHFFFAOYNA-N C 19H 36O 4 328.3 2.7 0.8146561 2-Acetylfuran 9.321534 9.224615 9.191805 9.255388 9.013893 8.902438 9.192133 9.410756 8.688566 8.880591 8.986167 8.962741 9.211234 9.227526 9.065675 8.941038 8.915472 8.988633 9.338571 9.127165 9.083448 9.20599 9.389796 9.211571 INCHIKEY:IEMMBWWQXVXBEU-UHFFFAOYSA-N C 6H 6O 2 110 8.59 0.17128761 (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol 7.431099 8.74424 INCHIKEY:CLQUNRBWTPVVAG-UHFFFAOYNA-N C 18H 30O 5 326.2 1.79 0.4982736 Cluster of NCGC00180160-02!2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol_RT2 8.685019 9.04439 8.712337 9.736785 9.904759 9.827245 8.436839 8.587292 7.594842 9.682737 9.545002 9.473274 8.807794 8.043078 7.96848 9.179301 9.219689 9.170257 8.349337 8.439637 8.619874 9.674268 9.371279 9.239397 INCHIKEY:BUKNGVJDVSRYIT-UHFFFAOYSA-N C 19H 28O 12 448.2 5.95 7.19E-06 Cluster of Isoferulic acid 3-O-glucuronide_RT1 8.639253 8.833285 8.621556 7.462006 9.07264 8.008826 9.124211 9.151582 9.07245 9.108319 9.038561 INCHIKEY:SHJZLGVIOYFHCB-CZAMIVPPNA-N C 16H 18O 10 370.1 7.83 3.17E-04 N-Cyclohexanecarbonylpentadecylamine_RT3 8.114456 8.311819 8.192521 8.024601 8.36977 8.383899 8.13833 8.012487 8.496319 8.121491 7.924591 8.060859 8.146529 7.993876 8.564537 8.195448 8.07909 8.086623 8.068165 8.350004 8.357776 8.295422 8.218588 8.217214 INCHIKEY:VMFXYTSKMWPHQH-UHFFFAOYSA-N C 22H 43NO 337.3 21.22 0.73945755 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide_RT1 7.73279 8.45835 8.194461 7.567612 7.961162 7.706433 4.837653 8.418242 7.87817 6.967165 8.170093 8.786062 8.766347 INCHIKEY:ZPQIJJKOFIOFNV-UHFFFAOYNA-N C 23H 20O 14 520.1 8.01 6.41E-05 Cluster of 8-Hydroxyadenine_RT3 8.872837 8.771289 8.770332 9.199561 8.743112 9.032944 9.2531 8.679789 8.891961 8.934671 8.518582 INCHIKEY:RGKBRPAAQSHTED-UHFFFAOYSA-N C 5H 5N 5O 151 7.54 6.59E-04 Cluster of (2R)-1-O-beta-D-Galactopyranosylglycerol_RT1 8.464654 8.395574 8.233299 6.884345 8.456368 8.503424 8.373171 8.234927 8.6684 8.77763 8.734074 8.48558 8.400558 6.929666 INCHIKEY:NHJUPBDCSOGIKX-UHFFFAOYNA-N C 9H 18O 8 254.1 8.33 1.64E-12 2,3-Dihydro-2,5-dihydoxy-6-methyl-4-H-pyran-4-one_RT5 9.169522 9.20151 8.431101 6.803957 7.851398 8.987765 8.947618 8.594681 7.276966 6.436305 9.36625 9.372156 7.916253 7.492815 6.835462 9.213188 9.369291 9.468773 7.878902 8.789947 INCHIKEY:VOLMSPGWNYJHQQ-UHFFFAOYSA-N C 6H 8O 4 144 8.82 0.15525952 3-Methylcytosine _RT3 9.37639 6.725083 9.065159 9.029869 9.703671 9.187296 9.14647 9.035088 9.192397 9.303843 9.885763 9.01475 8.96413 6.74952 9.395441 9.048038 INCHIKEY:KOLPWZCZXAMXKS-UHFFFAOYSA-N C 5H 7N 3O 125.1 4.84 0.6102141 Genistein 8-C-glucoside 8.022404 8.511503 8.165226 7.860507 7.854605 7.66922 8.18695 7.052242 6.511609 8.085775 7.940441 6.574295 8.305618 8.151314 8.351506 INCHIKEY:HIWJJOYYZFELEZ-JLTAQAHISA-N C 21H 20O 10 432.1 6.29 1.79E-05 3-butyrl propionic acid_RT2 6.358196 7.048943 6.304181 7.061617 6.31996 6.767073 8.375329 7.472992 7.245553 7.144181 7.112053 6.83089 8.448743 7.37584 7.143608 6.660748 6.888445 6.943884 6.689717 6.731798 INCHIKEY:ACHSNZNVVUIPJX-UHFFFAOYSA-N C 7H 12O 3 144.1 5.82 0.19460794 URIDINE-5-MONOPHOSPHATE 7.02106 6.923084 6.463243 7.50828 7.288363 7.31377 6.553123 6.258534 7.859154 7.944377 INCHIKEY:DJJCXFVJDGTHFX-UHFFFAOYSA-N C 9H 13N 2O 9P 324 8.91 1.90E-04 Diisopropylethylamine_RT2 9.183412 9.302845 9.210557 9.390025 9.191556 9.332638 9.271763 9.104659 9.184163 9.31424 INCHIKEY:JGFZNNIVVJXRND-UHFFFAOYSA-N C 8H 19N 129.2 4 0.003173347 (1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside_RT2 6.713954 6.634011 7.090237 8.718819 7.350238 7.055548 6.943426 6.536703 6.364964 8.055547 7.042469 7.20819 6.769857 6.472835 6.52643 6.396269 6.789114 7.23721 INCHIKEY:SNALOKSNSOHGKY-UHFFFAOYNA-N C 16H 30O 8 350.2 5.79 0.80354816 Tetranor-PGF1alpha _RT1 7.052154 6.50603 INCHIKEY:NPXVWXIFJJRRLX-BFBQWKKPSA-N C 16H 28O 5 300.2 1.9 0.5233154 Phthalic anhydride_RT1 8.43742 8.401019 8.296429 7.929067 8.519033 8.139368 8.346403 8.109583 8.463486 INCHIKEY:LGRFSURHDFAFJT-UHFFFAOYSA-N C 8H 4O 3 148 1.57 0.22320578 Lys-Leu 7.544924 7.877679 7.751519 8.320136 8.183986 6.21316 7.92573 8.098497 7.151209 7.60612 7.82694 7.68107 INCHIKEY:ATIPDCIQTUXABX-UWVGGRQHSA-N C 12H 25N 3O 3 259.2 8.59 1.74E-05 Robinin 8.317116 7.818065 7.706768 7.545467 7.740068 7.474329 7.497583 6.252322 8.204416 7.554924 INCHIKEY:PEFASEPMJYRQBW-WRJKVXCUSA-N C 33H 40O 19 740.2 8.57 0.003358979 Leucyl-Aspartate_RT2 8.115701 8.150945 8.023234 5.981445 8.327335 8.196009 7.869432 8.253598 8.32605 8.599328 8.277046 8.320226 7.901352 INCHIKEY:DVCSNHXRZUVYAM-UHFFFAOYSA-N C 10H 18N 2O 5 246.1 8.06 5.11E-15 1a,1b-dihomo-15-deoxy-delta-12,14-PGD2_RT7 10.16409 10.14924 10.1867 10.11373 10.16206 10.41264 10.23549 10.09893 10.28886 10.37235 10.03657 9.987875 10.15276 10.40392 10.24404 10.28823 10.15762 INCHIKEY:FGAVXMGIBNHPKY-PMRZYBNXSA-N C 22H 34O 4 362.2 17.72 0.6169103 Isosyringinoside 7.049387 5.54915 7.871976 8.174726 7.992249 7.887168 8.101396 7.870247 6.493873 5.762697 7.694303 6.748395 INCHIKEY:RYVGCUJETSKZDU-ARJAWSKDNA-N C 23H 34O 14 534.2 6.91 7.09E-05 Cluster of cis-beta-D-Glucosyl-2-hydroxycinnamate_RT1 8.05534 7.400045 7.981987 7.77373 8.220269 8.177814 8.216719 7.706113 INCHIKEY:GVRIYIMNJGULCZ-HOGNNMCYNA-N C 15H 18O 8 326.1 7.76 0.03340627 (9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid_RT2 7.248661 8.727473 7.131767 INCHIKEY:NIOKCFABUMZUDL-RMKNXTFCNA-N C 18H 32O 5 328.2 2.8 0.25681442 2-Hydroxy-4-imino-2,5-cyclohexadienone_RT3 7.73972 7.96018 7.971916 5.6215 7.723068 7.793175 6.680072 7.809338 7.626365 7.250633 7.975191 8.134402 7.994504 INCHIKEY:FYWMPJHTFWPBOS-UHFFFAOYSA-N C 6H 5NO 2 123 8.21 4.61E-11 4-Methoxybenzylamine_RT1 10.16377 10.21426 10.3154 10.75591 9.98511 INCHIKEY:IDPURXSQCKYKIJ-UHFFFAOYSA-N C 8H 11NO 137.1 1.63 0.5178809 4,2',3',4'-Tetrahydroxychalcone 4'-O-(6''-O-p-coumaroyl)glucoside 7.075383 6.490823 7.250085 7.88098 8.963634 INCHIKEY:MXLIDYXKRCYRPL-FUSMMTQTSA-N C 30H 28O 12 580.2 7.19 1.17E-04 1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-phenyl-_RT1 8.828913 INCHIKEY:KKDPIZPUTYIBFX-UHFFFAOYSA-N C 11H 9N 5 211.1 5.63 0.46627465 Cluster of 2,3-di-0-hexanoyl-alpha-glucopyranose_RT2 6.174282 7.225296 6.294403 7.943727 7.955375 7.90025 8.181888 7.302396 6.511368 6.551663 7.873846 8.098322 6.525159 6.556591 7.948739 7.748547 6.746612 6.664358 INCHIKEY:SLOAWEZLWSROFF-UHFFFAOYSA-N C 18H 32O 8 376.2 5.7 0.61416346 Decylbenzenesulfonic acid 7.510371 8.262158 7.818312 7.760985 7.938517 7.966211 7.850846 7.078338 7.585286 7.669808 7.621172 7.754572 7.477145 7.391343 7.682347 7.65419 7.969252 7.804833 7.411282 7.445987 7.373534 7.261538 7.021763 7.857365 INCHIKEY:UASQKKHYUPBQJR-UHFFFAOYSA-N C 16H 26O 3S 298.2 1.13 0.14589006 Glycyl-Valine_RT2 8.417395 7.7762 7.643394 8.000907 7.635282 7.767881 8.156648 7.853304 8.051737 7.52696 7.888749 7.632058 7.741622 7.140984 8.316596 7.761197 8.340621 8.451702 7.974203 8.075614 7.915955 INCHIKEY:STKYPAFSDFAEPH-UHFFFAOYSA-N C 7H 14N 2O 3 174.1 8.42 0.33671525 Marmesin rutinoside 6.264865 7.690338 7.327359 7.719383 8.360876 8.337216 7.88921 7.834052 7.246249 7.135974 5.354315 7.705715 7.364346 7.735713 7.124565 7.079871 7.936073 7.903142 7.612152 6.428964 INCHIKEY:YRSYZKMFCFPXRA-UHFFFAOYNA-N C 26H 34O 13 554.2 6.6 0.012954142 Phenethyl rutinoside 7.474816 7.596382 7.596666 7.144088 6.918474 6.705272 7.214676 7.355993 8.612598 7.720765 7.977368 7.867061 INCHIKEY:OKUGUNDXBGUFPA-UHFFFAOYNA-N C 20H 30O 10 430.2 7.8 4.99E-06 cis-4-Carboxymethylenebut-2-en-4-olide_RT2 9.363178 9.261556 8.677609 9.193089 9.498545 INCHIKEY:AYFXPGXAZMFWNH-ONEGZZNKSA-N C 6H 4O 4 140 8.06 0.08869765 Cluster of (S)-5-Amino-3-oxohexanoate_RT1 10.82796 10.71539 10.67661 10.7476 10.63875 10.47792 10.81556 10.98079 10.03964 10.30497 10.51149 10.38948 10.72668 10.84407 10.5323 10.36796 10.32133 10.3854 10.83135 10.54661 10.65394 10.73585 10.93382 10.60571 INCHIKEY:FAASBXNEOGMQHS-BYPYZUCNSA-N C 6H 11NO 3 145.1 8.59 0.23574242 D-Gluconic acid Mn(II) salt_RT3 8.856387 8.767076 8.883385 8.453782 8.374998 8.20448 9.069592 8.840141 9.114076 8.085394 8.294568 8.219817 8.896049 9.501443 9.072744 8.253162 8.194138 8.299295 8.99701 8.94511 8.987543 8.647459 8.644579 8.467457 INCHIKEY:RGHNJXZEOKUKBD-UHFFFAOYNA-N C 6H 12O 7 196.1 8.44 7.01E-07 (1x,2x)-Guaiacylglycerol 2-glucoside 7.259796 7.705646 7.528338 7.41118 7.283398 7.164121 7.317894 7.250355 6.848643 6.94228 7.620349 6.931017 7.511299 7.780768 7.748069 5.685319 INCHIKEY:UKYKCLFPJXHNON-UHFFFAOYNA-N C 16H 24O 10 376.1 7.46 5.82E-04 2,3-Methyleneglutaric acid_RT3 8.15884 8.307096 8.170845 8.620793 8.809779 8.478043 7.630764 7.969214 7.43834 8.557074 8.076142 8.145932 7.91478 7.372539 7.473538 7.853373 8.115575 6.873641 8.158552 8.401414 8.46907 9.120842 9.004053 9.02881 INCHIKEY:YNNMOGWGBFSMGB-UHFFFAOYSA-N C 7H 8O 4 156 8.33 1.34E-04 Phlorisobutyrophenone 2-glucoside 8.357887 8.907745 8.750753 8.110784 8.28491 7.255947 6.36244 6.805364 7.017897 8.471459 7.323732 7.762971 6.495054 8.640284 8.593335 8.839243 INCHIKEY:PSBKCHXAPMSDFN-UHFFFAOYNA-N C 16H 22O 9 358.1 6.37 1.88E-08 N6-Carbamoyl-L-threonyladenosine 6.048155 6.533895 5.843871 5.912529 6.599552 7.759109 7.089312 6.310355 5.916344 5.590488 6.817757 6.463179 INCHIKEY:UNUYMBPXEFMLNW-UPCJGOSNNA-N C 15H 20N 6O 8 412.1 6.39 0.014768999 (20S,24S)-Thornasterol B 7.267217 7.403022 7.407121 6.896564 7.530868 7.654046 7.139982 7.741295 7.276392 6.661479 7.050478 7.023707 7.693626 7.256839 7.631797 7.523319 6.740241 INCHIKEY:HIFMMQXBNMUCMW-ILAOCYPDSA-N C 28H 46O 4 446.3 21.1 0.028629448 MG(16:1(9Z)/0:0/0:0)_RT1 8.126256 8.066062 8.347163 8.041212 7.700243 8.469872 8.041435 8.481209 8.055348 8.065929 7.957577 7.401839 8.571929 8.457731 8.49529 7.456973 7.622012 8.371228 8.453421 8.257262 7.752982 7.764158 INCHIKEY:KVYUBFKSKZWZSV-ZEVQVBBLSA-N C 19H 36O 4 328.3 1.53 0.001152035 Hexyl 2-furoate_RT2 7.859056 7.546909 INCHIKEY:KMLFVAGUWNPADU-UHFFFAOYSA-N C 11H 16O 3 196.1 2.21 0.53853756 N-Hexanoyl-DL-homoserine lactone_RT3 8.402132 8.521675 8.349682 8.143337 INCHIKEY:ZJFKKPDLNLCPNP-UHFFFAOYSA-N C 10H 17NO 3 199.1 3.22 0.4280274 Phenylethyl primeveroside 7.021014 7.574974 8.941516 9.594479 9.56034 7.30036 4.77279 9.01775 7.520284 7.686535 7.397918 5.953065 6.410134 6.933949 6.476348 7.693597 9.892789 7.872883 6.623228 6.175433 INCHIKEY:ZRGXCWYRIBRSQA-UHFFFAOYNA-N C 19H 28O 10 416.2 5.83 0.084359095 Calystegin A3_RT2 7.91054 8.071614 8.168654 8.128052 8.281185 8.03692 8.088331 7.944331 7.536624 7.812612 7.741818 7.725595 8.194265 8.149942 8.068772 6.84656 7.828888 7.807235 7.8699 8.390867 8.367186 7.891166 7.245805 6.900043 INCHIKEY:XOCBOVUINUHZJA-UHFFFAOYNA-N C 7H 13NO 3 159.1 7.82 0.025298294 methyl 6-hydroperoxy-4,8,11,14,17-eicosapentaenoate_RT6 9.614244 9.67375 9.55501 9.747271 9.83663 9.684945 9.58771 9.809591 9.836648 9.570395 9.493115 9.525545 9.781391 9.716368 INCHIKEY:FLFGTTDEJGTDGY-BTMOMFKHSA-N C 21H 32O 4 348.2 17.51 0.9269481 5-Hydroxy-7,8-dimethoxyflavanone 5-rhamnoside 6.602283 6.391417 6.787499 7.31676 7.721606 7.635082 6.870497 7.082966 7.783428 7.515095 7.537011 6.786481 6.806375 7.246122 7.484935 7.062954 6.843074 7.12167 7.474956 7.827624 7.563614 7.874386 INCHIKEY:VPGZAAVNFQFLSM-HMJWZANZSA-N C 23H 26O 9 446.2 5.98 3.55E-04 Cluster of 4,4'-Thiodiphenol_RT4 8.274716 8.583037 8.789699 7.996583 8.594098 8.56389 8.549289 8.201023 8.833669 8.35968 8.128764 8.215636 8.429429 8.230252 8.860183 8.211061 8.068942 8.029593 8.241304 8.508445 8.564702 8.338201 8.22987 8.303689 INCHIKEY:VWGKEVWFBOUAND-UHFFFAOYSA-N C 12H 10O 2S 218 21.15 0.28373972 SQDG 33:3 6.984831 6.736552 6.379685 8.187503 8.038541 7.905469 7.711726 8.331621 8.400441 INCHIKEY:GDTCGLCRAHGGPP-UCBSNNJUSA-N C 42H 74O 12S 802.5 1.67 3.65E-11 Mono-n-octyl phthalate_RT1 8.635422 9.820464 8.962457 8.904888 8.808551 9.040308 8.515776 8.439622 8.445815 8.417429 9.820437 8.708548 9.106622 8.781258 9.819677 INCHIKEY:PKIYFBICNICNGJ-UHFFFAOYSA-N C 16H 22O 4 278.2 1.34 0.3822912 (9xi,10xi,12xi)-9,10-Dihydroxy-12-octadecenoic acid_RT2 6.441647 8.658499 8.083325 8.130164 8.443712 8.904873 5.652046 8.050651 7.939034 8.02939 7.04058 8.840473 6.209232 7.125389 7.325834 7.301461 7.656338 7.609218 6.595998 INCHIKEY:XEBKSQSGNGRGDW-JXMROGBWNA-N C 18H 34O 4 314.2 2.32 0.5609549 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide 7.361714 7.815715 7.680868 7.330902 7.631429 7.676966 7.5103 7.140182 7.784453 7.573318 7.570533 7.718804 7.29154 6.125586 6.182027 7.461213 7.949342 7.86627 7.03451 INCHIKEY:NLJOFAILECLFIF-UHFFFAOYSA-N C 18H 26O 12 434.1 7.02 0.006741932 3beta,12alpha-Dihydroxychol-5-en-24-oic Acid_RT11 9.111156 9.679343 8.914952 9.607309 8.805744 8.809796 9.884426 8.40218 8.907093 9.585366 9.867809 9.981699 9.053767 9.536474 8.64921 9.336538 9.464832 9.715175 10.12479 9.806058 9.665852 INCHIKEY:BSNCZSKCISVTHY-DNMQWNDWSA-N C 24H 38O 4 390.3 21.13 0.47228125 1-O-(8R-hydroxy-8-methyl-3Z,9-decadienoyl)-beta-D-glucopyranose_RT4 8.380782 8.052796 9.012023 9.545146 9.308865 INCHIKEY:VSVRDZASVIUYEH-JSJDWEMMSA-N C 17H 28O 8 360.2 8.57 0.07191698 trans-4-Carboxymethylenebut-2-en-4-olide_RT3 9.451954 9.483053 9.445302 8.727839 8.438719 9.477628 9.40003 9.527121 9.684587 INCHIKEY:AYFXPGXAZMFWNH-ARJAWSKDSA-N C 6H 4O 4 140 8.09 0.003384405 Cluster of N-methyl-2-oxoglutaramic acid_RT1 8.72821 9.112364 7.890275 7.467907 7.284727 7.383387 8.493431 8.655687 9.130299 9.195787 8.739161 8.497345 7.912965 8.775138 9.334554 7.858513 8.674856 7.984274 7.358714 8.108532 7.581059 7.229245 6.799848 8.947589 INCHIKEY:MOIJYNHJLPUMNX-UHFFFAOYSA-N C 6H 9NO 4 159.1 7.83 0.040676847 N-gamma-L-Glutamyl-D-alanine_RT2 8.480471 7.796259 7.705753 7.156662 7.014685 7.488408 7.803608 7.942216 7.636027 7.499134 7.58226 7.749307 7.672462 7.814651 7.92728 8.073092 8.531119 7.422375 6.590332 7.951528 7.539521 7.012877 INCHIKEY:WQXXXVRAFAKQJM-UHFFFAOYSA-N C 8H 14N 2O 5 218.1 9.15 0.6729441 1-Methyladenine_RT1 8.358677 7.058052 6.868529 8.869644 6.297858 9.106786 7.510748 8.945884 6.883144 6.32667 8.308808 8.954477 6.896976 INCHIKEY:HPZMWTNATZPBIH-UHFFFAOYSA-N C 6H 7N 5 149.1 3.3 0.7871964 Fructosamine_RT1 7.849124 7.836345 8.265922 7.628204 6.382097 7.972658 7.257842 7.731574 7.411872 5.605605 7.711474 7.889633 8.221912 7.88775 7.148568 7.118359 INCHIKEY:IXZISFNWUWKBOM-ARQDHWQXSA-N C 6H 13NO 5 179.1 6.54 0.23861063 2-Hydroxy-4-imino-2,5-cyclohexadienone_RT1 5.858741 7.510591 8.674587 8.488988 7.207354 8.696011 8.484397 7.707493 7.340883 6.511872 6.701784 INCHIKEY:FYWMPJHTFWPBOS-UHFFFAOYSA-N C 6H 5NO 2 123 5.65 6.38E-06 Glycolaldehyde dimer,mixture of stereoisomers_RT4 8.842205 8.818087 8.855426 7.677814 7.655753 6.039001 8.891509 8.987555 8.486261 9.044799 8.701627 8.956373 8.225191 8.129422 6.463241 9.118333 9.05812 9.138589 7.934434 8.287704 8.254509 INCHIKEY:ATFVTAOSZBVGHC-UHFFFAOYSA-N C 4H 8O 4 120 8.65 3.82E-06 Fructose_RT8 8.720881 7.136374 8.261934 8.865309 8.559251 INCHIKEY:BJHIKXHVCXFQLS-UYFOZJQFSA-N C 6H 12O 6 180.1 17.28 0.72170836 2,4-octadecadienoic acid_RT2 8.816513 8.586123 8.744499 5.979131 5.640575 9.076557 8.199486 7.509147 8.299532 8.621375 8.606285 8.267087 8.556026 6.245638 INCHIKEY:ADHNUPOJJCKWRT-JLXBFWJWSA-N C 18H 32O 2 280.2 2.64 1.87E-05 Chlorogenoquinone_RT1 6.486955 7.79601 8.118682 7.873785 7.600244 7.69619 7.062455 8.267586 8.04234 7.875589 INCHIKEY:ITENTBHADJNDDH-RQOWECAXNA-N C 16H 16O 9 352.1 7.87 2.64E-11 Phytosphingosine_RT2 8.256384 7.86172 8.130163 8.120571 8.662183 8.593901 8.41603 7.99824 8.236283 8.004874 8.225248 8.07762 INCHIKEY:AERBNCYCJBRYDG-KSZLIROESA-N C 18H 39NO 3 317.3 3.76 0.002466382 Cluster of Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate_RT2 8.753141 9.000079 9.217486 8.915504 9.128992 8.662186 8.17999 7.220473 8.860763 9.088702 9.139957 8.008088 8.505408 8.774082 6.789174 9.041203 8.247194 9.006824 8.85513 INCHIKEY:BHPXBBXWEPCSOK-RMKNXTFCSA-N C 15H 24O 7 316.2 5.15 0.861838 (9S,13S)-15,16-dihydro-12-oxo-10-phytoenoic acid 9.010825 9.092202 9.253705 6.880152 7.830991 7.560654 9.287059 9.341078 9.861621 6.23722 9.345494 9.412028 9.188685 9.126977 9.179897 8.942625 6.030298 6.823517 INCHIKEY:DYAIBFMALFTKBR-HOTGVXAUSA-N C 18H 30O 3 294.2 1.52 2.18E-11 Alpha-CEHC_RT2 9.866236 9.63556 9.758335 INCHIKEY:AXODOWFEFKOVSH-INIZCTEOSA-N C 16H 22O 4 278.2 9.29 0.64616454 1,2,3,4-Tetra-O-acetyl-.beta.-D-glucopyranose 8.820019 8.735142 8.633567 9.380119 8.870173 7.447017 7.288566 8.111873 7.988851 6.912732 6.254899 7.043001 8.733063 8.726166 8.72007 9.139925 9.603067 9.264876 INCHIKEY:FEQXFAYSNRWXDW-RKQHYHRCSA-N C 14H 20O 10 348.1 8.36 3.82E-05 13,14-DiHDPE_RT6 9.998581 10.59094 INCHIKEY:LINXWSBRRJSWHL-UQZHZJRSSA-N C 22H 34O 4 362.2 16.24 0.52088916 Cluster of 3-Methyl sulfolene_RT2 8.532812 8.354506 8.387799 8.172282 7.82892 7.492872 8.959155 8.422561 7.849378 7.929566 7.645103 7.98171 8.722582 8.777889 8.335059 6.782162 7.667421 6.964396 8.564264 8.710351 8.351509 7.583706 7.552704 7.597737 INCHIKEY:FAYFWMOSHFCQPG-UHFFFAOYSA-N C 5H 8O 2S 132 7.7 1.86E-04 16,16-dimethyl-PGA2_RT4 10.14244 INCHIKEY:MOTPSJUHMGPRFZ-QEJIITRLSA-N C 22H 34O 4 362.2 12.37 0.46627465 Cluster of Phaseolic acid_RT4 8.520369 8.464816 6.619097 8.400384 8.536253 8.705404 8.645991 8.705711 8.407958 8.390121 7.0734 8.568402 8.369864 8.559053 7.177115 7.198009 6.787158 8.219269 8.520478 8.63733 8.988948 6.884303 7.135329 INCHIKEY:OPPXDBWFRYVXHW-UHFFFAOYSA-N C 12H 22O 6 262.1 4.64 0.35061702 12R-HODE 9.823965 9.794209 9.985311 6.682239 8.268286 7.739385 10.19969 10.29985 9.293114 6.909418 10.25147 10.34049 8.820959 6.901228 6.435341 8.995154 9.935497 10.08825 6.619223 7.051251 7.482216 INCHIKEY:OKIDIWHWTIMACU-MNEPGTOVSA-N C 18H 32O 3 296.2 1.52 2.21E-07 5-Ethoxy-4,5-dihydro-2(3H)furanone_RT1 7.031411 6.979079 7.247085 6.708419 7.741303 7.439855 7.051833 7.512386 8.803015 7.551356 7.272393 7.416528 7.575259 7.328274 8.916258 7.673425 7.387778 7.380134 7.571572 7.174064 7.32249 7.135471 7.682687 7.800267 INCHIKEY:RGFKJRWDZOGFEG-UHFFFAOYNA-N C 6H 10O 3 130.1 1.54 0.5572051 1-O-(8R-hydroxy-8-methyl-3Z,9-decadienoyl)-beta-D-glucopyranose_RT1 8.124159 7.398987 8.79312 7.058258 INCHIKEY:VSVRDZASVIUYEH-JSJDWEMMSA-N C 17H 28O 8 360.2 1.93 0.44147462 12-Ketodeoxycholic acid_RT5 8.122866 INCHIKEY:CVNYHSDFZXHMMJ-VPUMZWJWSA-N C 24H 38O 4 390.3 13.37 0.46627465 3beta,15beta,17alpha-Trihydroxy-pregnenone_RT7 9.865701 INCHIKEY:VWUZUCWRCBMJNW-YZUCACDQSA-N C 21H 32O 4 348.2 19.56 0.46627465 methyl 8-hydroperoxy-5,9,11,14,17-eicosapentaenoate_RT1 7.952435 8.46607 8.401039 8.357135 8.050701 8.297054 8.265708 INCHIKEY:RPNGXJGENMMHNE-YMSLFUGYSA-N C 21H 32O 4 348.2 1.77 0.26742974 Linalool 3,7-oxide beta-primeveroside_RT1 6.134719 6.132794 7.189153 7.599304 7.947511 5.835659 6.656157 7.420272 7.406487 7.050118 6.408914 5.909965 6.746542 7.143073 6.645236 6.833717 6.537231 6.582762 6.14182 INCHIKEY:UXVKRHYINVOVAM-UHFFFAOYNA-N C 21H 36O 11 464.2 1.52 0.006685487 Cluster of alpha-Carboxy-delta-decalactone_RT8 9.000988 9.168526 9.227378 8.632496 9.036347 9.195343 8.166819 9.277047 8.358504 8.241025 8.311478 8.833687 9.425364 8.604937 8.31849 6.197698 8.552606 8.916212 9.054815 8.492114 8.413024 8.533391 INCHIKEY:UYZBRJHRPDMUHS-UHFFFAOYNA-N C 11H 18O 4 214.1 21.42 0.5788217 MG 18:1 7.89523 7.765131 8.012314 5.869567 7.955222 7.19376 4.764969 7.639216 7.474565 5.040067 7.462482 7.888245 7.934165 INCHIKEY:PXUOUOYVPPRKBL-GNLPSFAGNA-N C 21H 40O 4 356.3 1.42 1.05E-04 Cluster of Butanedioic acid, 2-(4,4-dimethyl-2-methylenepentyl)-, 4-(2,3-dihydroxypropyl) ester_RT1 5.83888 8.028137 8.208412 6.132432 7.617333 9.178632 8.060951 8.0968 7.667671 8.876424 6.73896 8.824114 8.977382 INCHIKEY:PDBVROYGBMCLOY-UHFFFAOYSA-N C 15H 26O 6 302.2 1.87 0.04989318 1,7-Dimethylguanosine_RT1 8.395605 7.243377 INCHIKEY:AISVAXNALHBFPC-IOSLPCCCSA-N C 12H 17N 5O 5 311.1 1.21 0.5016281 Leukoaminochrome_RT2 8.199173 8.189275 8.086541 8.682408 8.512397 8.405869 8.397481 8.149683 8.220588 8.32899 7.944623 7.866946 8.075681 8.351466 8.455245 8.275417 8.199467 8.354791 INCHIKEY:VGSVNUGKHOVSPK-UHFFFAOYSA-N C 8H 9NO 2 151.1 6.52 0.11279157 S-(2-carboxypropyl)-Cysteamine_RT1 8.728252 9.01351 9.536809 9.56703 9.601633 9.564234 9.026231 8.940419 9.083912 9.303651 9.510133 8.765863 INCHIKEY:UFRVABODKAYFCB-UHFFFAOYSA-N C 6H 13NO 2S 163.1 12.73 5.10E-06 Benzyl O-[arabinofuranosyl-(1->6)-glucoside]_RT1 7.558191 8.1942 7.675339 7.639544 7.751023 7.510724 7.36516 7.373956 7.894358 6.991996 6.744927 6.66325 INCHIKEY:VLAZYPZGDJXPDY-UHFFFAOYNA-N C 18H 26O 10 402.2 1.63 0.001401581 Cluster of Distichonic acid B_RT1 7.924243 8.055145 8.324665 8.480663 8.023296 7.493955 8.388738 8.728787 8.537437 7.132946 7.558465 7.689291 8.656338 8.471172 8.631071 7.665148 7.810545 7.69891 8.760849 8.563239 8.396113 7.721724 8.341674 8.557638 INCHIKEY:MQDGZZFOZKWSKP-UHFFFAOYNA-N C 10H 18N 2O 8 294.1 8.49 9.31E-04 3-Caffeoyl-1,5-quinolactone_RT3 8.621671 9.338121 9.61553 9.203856 INCHIKEY:FXXATDNXMJKMSF-JUHZACGLSA-N C 16H 16O 8 336.1 9.98 0.11345976 6E-Hexadecenyl acetate_RT1 9.407837 9.268858 9.574513 8.323697 8.420009 8.581172 9.529675 9.692535 8.840188 8.153108 7.979636 8.129517 9.773079 9.804677 9.362 8.038935 7.9896 7.937577 9.549123 9.464393 9.463709 8.352883 8.44459 8.493363 INCHIKEY:QCGIOYQEYVPTTL-VAWYXSNFSA-N C 18H 34O 2 282.3 1.44 1.64E-08 N-Undecylbenzenesulfonic acid_RT1 8.601812 9.193913 8.866147 8.711928 8.812757 8.733076 8.99931 8.560411 8.809622 8.562497 8.510228 8.654228 8.661245 8.646409 9.079887 8.460034 8.686026 8.604559 8.536485 8.555608 8.657469 8.564849 8.33905 8.735283 INCHIKEY:UCDCOJNNUVYFKJ-UHFFFAOYSA-N C 17H 28O 3S 312.2 1.11 0.21286157 Alpha-D-Mannose_RT1 8.883525 8.508982 8.29378 6.768576 8.830914 8.60706 8.60475 INCHIKEY:WQZGKKKJIJFFOK-PQMKYFCFSA-N C 6H 12O 6 180.1 6.74 0.031682696 Cluster of b-D-Xylopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-L-arabinose 9.036204 8.294017 8.234927 8.317963 6.825351 8.057646 8.569034 8.145838 7.971365 7.859192 8.007212 7.978176 7.655839 7.374622 7.599873 7.532507 8.993936 8.375723 8.719387 7.724374 8.054185 8.083263 INCHIKEY:YRPDOTZSNIEQMF-UHFFFAOYNA-N C 16H 28O 13 428.2 9.15 0.14302152 6R-hydroxy-heptanoic acid_RT2 7.005148 6.65423 6.167169 6.948667 6.496966 6.733995 INCHIKEY:UBIZMIFHVVCVEJ-ZCFIWIBFSA-N C 7H 14O 3 146.1 5.62 0.48483932 6-[5]-ladderane-hexanoic acid 7.473796 7.642589 7.640368 8.005399 7.440232 7.895348 7.703278 7.404975 7.699275 7.520268 INCHIKEY:FWADMOZVPHIBNO-UHFFFAOYSA-N C 18H 26O 2 274.2 1.51 0.020249585 4-Hydroxyhexenal_RT3 7.820767 7.612683 INCHIKEY:JYTUBIHWMKQZRB-ONEGZZNKSA-N C 6H 10O 2 114.1 5.61 0.5467353 (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside_RT7 8.829863 9.081285 9.212967 8.80589 9.102855 9.189235 9.15062 9.332213 9.149666 8.955532 9.048985 9.203526 9.230708 9.442616 8.620015 9.006062 8.933027 9.274258 9.419931 9.095233 8.888195 8.817045 INCHIKEY:RQSHFEQQQBCYNX-ZZXKWVIFNA-N C 11H 20O 6 248.1 15.29 0.23187137 5'-Methylthioadenosine 7.064132 7.68213 7.890159 5.985179 7.566987 7.737421 7.03969 7.300519 7.131865 7.854205 7.965282 INCHIKEY:WUUGFSXJNOTRMR-IOSLPCCCSA-N C 11H 15N 5O 3S 297.1 3.09 0.005138128 Dihydrouracil_RT3 8.697298 8.824121 8.861491 9.129566 9.40325 9.297003 9.053544 9.246154 8.93633 9.340995 9.208643 9.150317 9.232893 9.246049 9.158782 9.250642 9.124113 9.071389 8.985101 8.879194 8.88084 9.273302 9.102167 8.730631 INCHIKEY:OIVLITBTBDPEFK-UHFFFAOYSA-N C 4H 6N 2O 2 114 8.95 0.006717488 Methyl 4-methylpentanoate_RT2 7.166807 6.153914 INCHIKEY:KBCOVKHULBZKNY-UHFFFAOYSA-N C 7H 14O 2 130.1 5.58 0.5051213 Cluster of Okanin 4'-alpha-L-arabinofuranosyl-(1->4)-glucoside 8.515409 8.348 8.331841 7.697711 8.129536 7.286157 7.901599 7.738314 7.988868 8.516076 8.400376 8.204127 INCHIKEY:SEQPKCVUFRCYSE-DAFODLJHSA-N C 26H 30O 15 582.2 8.35 4.03E-09 Cluster of L-2-Amino-3-(1-pyrazolyl)propanoic acid_RT2 7.574014 9.4914 9.734161 9.878546 6.27205 9.789133 9.8903 9.82658 9.661472 9.686169 8.721138 9.473622 9.567469 9.505982 9.300037 8.892156 9.216188 9.686038 9.634306 9.272088 INCHIKEY:PIGOPELHGLPKLL-UHFFFAOYNA-N C 6H 9N 3O 2 155.1 11.75 4.56E-09 L-Targinine_RT1 8.53495 INCHIKEY:NTNWOCRCBQPEKQ-YFKPBYRVSA-N C 7H 16N 4O 2 188.1 15.04 0.46627465 Cluster of Isoleucyl-Valine_RT2 8.100705 7.94049 8.832324 8.778519 8.433178 8.683246 8.211623 8.356114 5.551018 8.846906 INCHIKEY:BCXBIONYYJCSDF-UHFFFAOYSA-N C 11H 22N 2O 3 230.2 2.88 0.5238312 Trifluoroacetic acid_RT1 8.267388 8.693947 8.447254 7.922318 8.237846 INCHIKEY:DTQVDTLACAAQTR-UHFFFAOYSA-N C 2HF 3O 2 114 1.62 0.076211624 Cluster of Isovalerylglucuronide_RT1 9.154443 9.166388 9.072251 8.518027 7.787793 7.087713 9.486113 9.362047 8.230232 7.523908 7.29966 9.443546 9.611733 9.141925 7.757109 8.306026 7.355229 9.251454 9.15341 9.120557 7.689594 7.960935 7.776745 INCHIKEY:VOJAALAAOYUSCT-ZCLKDUABSA-N C 11H 18O 8 278.1 8.02 2.72E-05 2,3-Diketo-L-gulonate_RT3 7.721814 8.245261 8.26265 7.35506 7.612237 7.437521 6.909735 6.480116 6.834863 6.630305 8.31935 7.529565 7.87798 INCHIKEY:GJQWCDSAOUMKSE-SCQFTWEKSA-N C 6H 8O 7 192 8.48 4.60E-05 6,10-octadecadiynoic acid 8.070655 8.200268 8.264506 6.466556 6.339036 8.576497 8.314107 7.001063 8.463052 8.397923 7.708562 8.198174 8.341548 8.088908 INCHIKEY:PHGMAGAJZJGCBD-UHFFFAOYSA-N C 18H 28O 2 276.2 1.55 4.90E-08 2-Phenylaminoadenosine 7.102276 6.876164 8.33173 7.192358 8.990998 7.556137 INCHIKEY:SCNILGOVBBRMBK-SDBHATRESA-N C 16H 18N 6O 4 358.1 10.3 0.41971943 Dimetan_RT1 7.73828 7.998477 7.922778 7.497333 7.7621 7.596848 8.276661 7.871934 7.719471 7.242391 7.329503 8.119968 7.925858 7.311813 7.127842 7.782495 8.094564 7.926105 7.551527 7.165386 6.783011 INCHIKEY:ITEQSCBLCCNACE-UHFFFAOYSA-N C 11H 17NO 3 211.1 1.58 0.3618281 N-Acetyl-D-galactosaminitol 6.638592 7.248019 7.483343 7.414147 6.66872 7.323683 7.245546 7.632215 6.95332 7.460876 7.954884 7.881131 7.57447 7.838132 7.935148 INCHIKEY:DWAICOVNOFPYLS-OSMVPFSASA-N C 8H 17NO 6 223.1 8.98 0.00224275 Isomugineic acid_RT2 8.916465 7.865928 7.356284 7.849757 8.255861 7.852071 8.065848 5.968507 6.852442 8.180548 7.3414 7.142876 6.581918 6.590795 INCHIKEY:GJRGEVKCJPPZIT-UHFFFAOYNA-N C 12H 20N 2O 8 320.1 10.5 0.009295568 3-Methyladipic acid_RT3 9.255583 6.319583 8.415441 6.324849 8.55057 9.369078 8.580626 8.410318 9.770994 9.220475 9.370176 9.301787 9.100201 8.979275 10.04568 9.276361 9.29164 8.769786 8.786485 6.555515 8.734166 8.07869 6.671918 8.953242 INCHIKEY:SYEOWUNSTUDKGM-UHFFFAOYSA-N C 7H 12O 4 160.1 6.21 0.38527778 Phthalic anhydride_RT8 8.955317 9.023232 9.502256 9.795442 8.828562 8.966869 9.272222 9.35026 INCHIKEY:LGRFSURHDFAFJT-UHFFFAOYSA-N C 8H 4O 3 148 15.93 0.64546686 Cluster of 5-Oxoprolinate_RT2 8.11227 7.95414 7.857022 7.8438 8.707904 8.209261 7.674769 8.67582 8.221354 8.042122 8.130668 7.892707 7.36384 6.736309 7.818063 7.789675 7.558154 7.787587 7.798108 7.997628 INCHIKEY:ODHCTXKNWHHXJC-UHFFFAOYNA-N C 5H 7NO 3 129 2.72 0.25296414 Erinapyrone C_RT2 7.649087 7.434527 7.767555 6.59932 6.15022 7.729615 5.904801 7.782259 7.655 6.370102 7.749907 7.945899 7.6466 INCHIKEY:ZXCJKDVKXCEBEI-UHFFFAOYNA-N C 8H 10O 5 186.1 7.52 1.28E-04 Salicylic acid_RT1 8.122568 8.214235 8.21787 8.192523 8.215269 INCHIKEY:YGSDEFSMJLZEOE-UHFFFAOYSA-N C 7H 6O 3 138 6.79 0.059244007 D-Biopterin_RT1 8.422523 7.643327 8.843143 8.895679 9.226661 INCHIKEY:LHQIJBMDNUYRAM-AWFVSMACSA-N C 9H 11N 5O 3 237.1 2.17 0.1160045 poriferast-5-en-3beta-yl beta-D-glucopyranoside 6.473421 7.008339 7.662778 7.458657 6.333739 INCHIKEY:NPJICTMALKLTFW-RCWPUGKXSA-N C 35H 60O 6 576.4 1.58 0.011476012 5-Oxohexanal_RT2 8.14498 INCHIKEY:UCAQDIQSNVAWBD-UHFFFAOYSA-N C 6H 10O 2 114.1 1.93 0.46627465 7-Hydroxy-3-oxocholanoic acid_RT8 10.05252 INCHIKEY:KNVADAPHVNKTEP-MKYSPFRDSA-N C 24H 38O 4 390.3 16.92 0.46627465 13:0(12Me,12Me)_RT4 8.00273 INCHIKEY:DBYDKDYPHZLAMZ-UHFFFAOYSA-N C 15H 30O 2 242.2 28.94 0.46627465 Hoduloside VIII 6.402911 6.335077 5.889112 8.131963 8.274213 8.108608 6.632653 8.020175 7.66248 7.592842 6.074219 6.938691 7.315263 6.488349 6.824402 6.707609 7.878197 7.501162 7.847444 INCHIKEY:RDSYZBZVCGNHLV-MDWZMJQENA-N C 46H 76O 18 916.5 6.14 3.28E-06 DG(16:1(9Z)/18:1(11Z)/0:0) 6.326802 7.320481 7.496113 7.437835 INCHIKEY:ZLSFIDLWXKZYAS-QPFMYUCOSA-N C 37H 68O 5 592.5 1.58 0.025969986 Cluster of Pseudoecgonine_RT1 8.671084 8.663668 8.482269 8.446069 9.441957 8.310487 10.38326 8.250186 8.72701 8.352967 9.007796 8.632177 10.76485 8.763911 8.655942 8.489616 8.131968 9.006891 8.278564 8.457505 INCHIKEY:PHMBVCPLDPDESM-GHNGIAPOSA-N C 9H 15NO 3 185.1 2.98 0.16055492 Ethyl lactate_RT6 8.26371 8.124266 INCHIKEY:SUPCQIBBMFXVTL-UHFFFAOYSA-N C 6H 10O 2 114.1 23.4 0.55212396 octyl decanoate_RT3 8.164502 8.282684 6.746018 7.417418 8.41844 8.634254 8.611712 7.943854 9.250324 8.741955 8.967165 8.694674 8.110201 8.00537 9.497623 8.594351 8.83784 8.563194 8.109046 8.409233 8.054962 8.085541 7.357803 8.362943 INCHIKEY:HRPZGPXWSVHWPB-UHFFFAOYSA-N C 18H 36O 2 284.3 20.85 0.30040038 Aspartylysine 8.232944 7.953823 8.135157 7.749964 7.939271 8.200793 7.386567 INCHIKEY:QGNYWQOMJSTUQZ-BQBZGAKWSA-N C 10H 19N 3O 5 261.1 9.26 0.08149333 Cluster of (1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside_RT1 8.640258 8.088762 7.424761 7.941857 6.307388 8.460572 7.730366 8.224187 9.2248 8.892109 7.060338 7.097006 8.411132 9.107338 10.20945 6.817837 6.846387 7.102725 8.798946 7.636742 9.148067 7.183152 INCHIKEY:SNALOKSNSOHGKY-UHFFFAOYNA-N C 16H 30O 8 350.2 1.55 0.012851868 12alpha-Hydroxy-7-oxo-5alpha-cholan-24-oic Acid_RT10 9.727206 INCHIKEY:JRNKMLBWEKPKCU-GBRGSWSWSA-N C 24H 38O 4 390.3 19.12 0.46627465 2-Ethyl-5-methylpyridine_RT1 10.7127 10.73574 11.0075 10.49611 10.5019 10.85682 11.13456 10.44141 10.42632 10.74217 10.92163 10.69035 INCHIKEY:COHDGTRFTKHYSJ-UHFFFAOYSA-N C 8H 11N 121.1 1.49 0.6088208 Cluster of 5-Oxoprolinate_RT4 8.28737 8.216426 7.771709 5.989253 7.991053 9.863984 8.682363 7.627012 8.296967 9.949064 8.850712 8.341951 7.966336 7.632842 7.981317 7.631316 INCHIKEY:ODHCTXKNWHHXJC-UHFFFAOYNA-N C 5H 7NO 3 129 7.71 6.69E-04 NCGC00180823-02!(3R,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid_RT2 8.084405 8.747194 8.454915 8.364943 8.543882 8.260951 7.898357 8.907289 8.849611 9.35814 INCHIKEY:QMPHZIPNNJOWQI-GDDAOPKQSA-N C 16H 16O 8 336.1 7.93 0.18106002 Viscumiside A 7.995488 7.963402 7.355741 8.553846 7.55215 7.327667 6.839462 7.546611 7.529583 7.575758 5.192488 7.802894 8.004699 7.888143 7.988348 7.192778 6.742028 8.335951 8.527105 8.435004 INCHIKEY:KZQCCKUDYVSOLC-UHFFFAOYSA-N C 22H 24O 11 464.1 8.43 4.29E-06 Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol_RT2 8.043406 8.65529 INCHIKEY:QZNRDKYJASOYMZ-QBCCLPOMSA-N C 45H 38O 18 866.2 14.29 0.08273806 Quinic acid_RT2 7.728353 7.869884 7.764731 6.851 INCHIKEY:AAWZDTNXLSGCEK-RKGSPJAZSA-N C 7H 12O 6 192.1 6.99 8.19E-13 Mucic acid 7.623362 7.966288 7.993737 6.942032 7.203096 4.774817 6.485727 6.429829 6.476192 6.555541 6.457074 8.139536 7.234694 7.71347 INCHIKEY:DSLZVSRJTYRBFB-DUHBMQHGSA-N C 6H 10O 8 210 8.49 9.36E-06 Diethyl suberate_RT3 7.439861 INCHIKEY:PEUGOJXLBSIJQS-UHFFFAOYSA-N C 12H 22O 4 230.2 6.64 0.46627465 3,7-Dimethyl-5-octene-1,7-diol 1-glucoside_RT3 8.090285 8.058556 8.125837 7.026463 7.009837 7.759541 6.952609 7.00355 INCHIKEY:ZCDKJIRLFSPIQI-QPJJXVBHNA-N C 16H 30O 7 334.2 11.65 8.67E-06 N-Acetylhistidine_RT1 7.424347 7.630704 7.41924 8.253988 8.498653 7.822515 7.177064 7.314738 7.830882 7.66027 7.447852 7.92551 7.386431 7.396117 8.056715 7.715956 8.024716 7.893486 7.233534 INCHIKEY:KBOJOGQFRVVWBH-UHFFFAOYSA-N C 8H 11N 3O 3 197.1 7.76 0.11031548 Furaneol_RT6 6.504617 6.587465 5.536808 4.662421 7.581333 6.236053 7.360054 7.859286 8.188185 INCHIKEY:INAXVXBDKKUCGI-UHFFFAOYSA-N C 6H 8O 3 128 18.51 0.36410952 1-(sn-Glycero-3-phospho)-1D-myo-inositol 8.181569 8.439045 8.310556 8.271222 8.477787 8.630097 8.533854 8.659185 7.901233 8.955776 8.91104 8.915025 8.547679 8.550106 8.29764 9.058634 8.98112 8.971119 8.265562 8.338877 8.442347 8.90215 8.46464 8.402107 INCHIKEY:BMVUIWJCUQSHLZ-UJGXJMNGSA-N C 9H 19O 11P 334.1 9.09 0.002730072 D-glycero-L-galacto-Octulose_RT1 8.226202 8.416623 8.259587 7.717725 7.773004 7.647385 7.838429 8.379393 8.328326 8.707147 INCHIKEY:HYWDXGGHANXDIV-UHFFFAOYNA-N C 8H 16O 8 240.1 6.5 5.14E-07 PSF-A 7.543037 7.83848 8.04291 7.912981 7.492991 7.503861 8.621878 8.749753 5.756854 8.093057 8.604647 8.521542 INCHIKEY:VCBNPTWPJQLHQN-JYRVWZFONA-N C 23H 28O 10 464.2 1.62 4.76E-05 7,7-Diethoxy-3-heptene 8.696159 8.364837 INCHIKEY:BOALWZNGHWYCRG-FPLPWBNLSA-N C 11H 22O 2 186.2 16.52 0.5371009 Cluster of (20S)-1alpha,20,25-trihydroxy-24-norvitamin D3/(20S)-1alpha,20,25-trihydroxy-24-norcholecalciferol_RT4 7.492231 7.943884 8.151381 8.382318 8.897457 8.922878 8.747214 7.503719 8.962029 8.836512 8.789748 8.844792 7.350663 8.670837 8.79026 6.219174 8.768729 8.874163 8.831736 INCHIKEY:LZTXMVHOUSVQPL-XLDAUDPLSA-N C 26H 42O 4 418.3 19.35 0.5311519 cis-3-Hexenyl pyruvate_RT4 8.170707 8.377738 8.536431 8.461084 8.42363 7.89941 8.530172 6.130847 8.151633 8.134164 8.65794 8.147998 8.411433 7.617063 7.028759 INCHIKEY:LKNXTZXOBHAYSR-PLNGDYQASA-N C 9H 14O 3 170.1 22.01 0.03052332 Cluster of 16,16-Dimethylprostaglandin A2_RT1 5.789679 8.839437 8.899108 7.769149 8.928691 7.416801 7.335716 8.831241 8.856847 8.666621 7.315761 8.543794 8.476799 8.587673 8.732767 8.830016 8.73613 INCHIKEY:MOTPSJUHMGPRFZ-LPVDYXQCSA-N C 22H 34O 4 362.2 1.77 0.58052117 Pisumionoside_RT2 6.073783 6.151144 6.643898 6.525126 7.071192 7.982459 6.960871 6.616994 6.393774 6.644838 7.77587 6.542463 6.71521 6.749408 7.361228 6.031378 6.683495 INCHIKEY:PASRVRCWYGWSDQ-AATRIKPKSA-N C 19H 32O 9 404.2 5.71 0.7277406 1-Octen-3-yl primeveroside_RT2 6.422131 10.19 6.962653 6.769185 6.235344 10.11599 6.670557 6.72242 6.405815 INCHIKEY:VXNMHZVTDWLWRX-UHFFFAOYNA-N C 19H 34O 10 422.2 5.7 0.6961891 Cluster of Leu-Gly_RT2 8.218559 8.538144 8.313609 6.244868 8.859009 8.432495 7.953792 7.262031 8.519114 8.534684 8.285909 8.383512 8.519588 8.241477 INCHIKEY:LESXFEZIFXFIQR-LURJTMIESA-N C 8H 16N 2O 3 188.1 6.14 3.64E-09 Cluster of (-)-12-hydroxy-9,10-dihydrojasmonic acid_RT1 7.813332 8.118342 7.72351 7.932504 9.213387 8.777501 INCHIKEY:SXFKEAKOXUOQGN-NXEZZACHSA-N C 12H 20O 4 228.1 1.85 0.7918477 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid_RT10 8.047132 INCHIKEY:ZHNHBUOFMLNZNN-UHFFFAOYNA-N C 11H 18O 4 214.1 29.01 0.46627465 Emmotin A_RT3 9.450487 INCHIKEY:GRTATZFIZSZURL-GXTWGEPZSA-N C 16H 22O 4 278.2 10.97 0.46627465 1,4-Ipomeadiol_RT6 8.515957 INCHIKEY:AORCXYMSPVAQIZ-UHFFFAOYNA-N C 9H 14O 3 170.1 23.52 0.46627465 15(R)-Methylprostaglandin A2_RT4 9.577868 9.596825 9.31086 9.782104 INCHIKEY:UEBXYYKXJUBAJX-JGBOPYMCSA-N C 21H 32O 4 348.2 14.48 0.73300546 Tricholomic acid_RT2 8.191272 8.284698 8.295727 8.162695 8.445676 8.498672 8.428674 8.048223 7.5343 8.560871 8.398438 8.514725 8.139941 8.189726 7.942948 8.43549 8.499912 8.467689 7.649732 7.106595 6.845036 7.91416 7.71147 8.088871 INCHIKEY:NTHMUJMQOXQYBR-UHFFFAOYSA-N C 5H 8N 2O 4 160 8.97 1.41E-04 (±)-1,4-Nonanediol diacetate_RT4 7.719989 8.34906 INCHIKEY:ZCDPXYMKJQTCSP-UHFFFAOYNA-N C 13H 24O 4 244.2 6.4 0.51908386 (-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside_RT2 6.415596 7.864388 6.860097 6.519795 6.232131 7.673391 6.524712 6.605338 6.652715 INCHIKEY:QPYZJXJBZOQDGA-RJHSSNJMSA-N C 18H 30O 9 390.2 5.7 0.72796136 3-Hydroxy-3-methylglutarate_RT4 9.607851 9.57355 9.570252 8.722878 8.745492 8.446238 9.250761 9.600473 8.218752 8.190037 8.161448 9.377499 10.00427 8.360799 8.585695 8.8842 9.017189 7.486284 INCHIKEY:NPOAOTPXWNWTSH-UHFFFAOYSA-N C 6H 10O 5 162.1 8.58 0.08860312 4-keto pentadecanoic acid 7.907923 7.722557 INCHIKEY:PFJKZQUXOYQRNT-UHFFFAOYSA-N C 15H 28O 3 256.2 5.63 0.54855454 Dimethyl 2-oxoglutarate_RT5 10.04579 10.05457 10.0232 10.15666 10.26762 9.661229 9.766456 9.951558 9.61925 8.8641 8.752531 8.659856 9.920549 9.581306 9.985326 9.252048 9.047836 8.730678 10.05884 10.11062 10.38815 10.31525 10.58407 10.23773 INCHIKEY:TXIXSLPEABAEHP-UHFFFAOYSA-N C 7H 10O 5 174.1 8.38 2.21E-07 S-Formylglutathione_RT1 8.527527 8.55479 8.456927 8.294545 8.279915 7.995604 7.891055 7.931367 6.268476 8.766534 8.695084 8.740388 INCHIKEY:FHXAGOICBFGEBF-BQBZGAKWSA-N C 11H 17N 3O 7S 335.1 8 5.07E-09 Epoxysiderol_RT3 9.896322 INCHIKEY:YSPZBZPFWJQSQN-UHFFFAOYNA-N C 22H 34O 4 362.2 10.97 0.46627465 Cluster of 6-Succinoaminopurine _RT2 8.41264 8.467278 7.995036 8.658455 8.690222 7.562308 7.579019 8.398077 8.262899 6.122071 8.578832 8.698424 8.242375 6.421774 INCHIKEY:PQBHLXAMWLYHTB-UHFFFAOYSA-N C 9H 9N 5O 3 235.1 3.87 0.76396626 10R-HOME(11Z)_RT2 8.03334 8.198119 8.45796 8.586184 8.444682 8.334036 8.661425 8.132588 INCHIKEY:VALAUXDVLYFOEG-IFCKCIONSA-N C 18H 34O 3 298.3 3.55 0.105452076 Aspartyl-Glutamine 9.383415 7.805477 7.87642 8.460979 7.420134 8.17815 10.33573 10.45153 9.445991 10.32278 9.27882 8.782815 8.363866 9.441505 9.691539 8.608769 9.943537 9.829121 8.652331 7.690211 6.898317 9.86167 10.31301 9.070986 INCHIKEY:GSMPSRPMQQDRIB-UHFFFAOYSA-N C 9H 15N 3O 6 261.1 8.96 0.00862185 Cluster of Isosorbide Mononitrate_RT3 7.562885 7.441644 8.00727 8.300915 INCHIKEY:YWXYYJSYQOXTPL-SLPGGIOYSA-N C 6H 9NO 6 191 7.19 6.06E-04 formyl 2E,4Z,6Z-decatrienoate_RT5 8.451754 8.372972 8.904589 8.860748 8.387962 8.757155 7.823069 8.92802 6.587643 6.512543 6.192874 8.449303 8.839959 6.732232 7.668294 INCHIKEY:DLNQRJFVXCCDKL-YXABPGESSA-N C 11H 16O 2 180.1 3.93 0.4390589 Emmotin A_RT4 9.962561 9.836648 9.628724 9.95233 INCHIKEY:GRTATZFIZSZURL-GXTWGEPZSA-N C 16H 22O 4 278.2 12.78 0.16788517 Cluster of O-sebacoylcarnitine_RT2 7.462212 7.714661 7.877178 7.915777 7.579281 7.95962 10.12571 6.906535 7.725088 8.317716 5.615193 7.706048 6.044789 INCHIKEY:GBFPILOKXGQZKW-UHFFFAOYSA-N C 17H 31NO 6 345.2 7.18 0.18275945 L-Threoneopterin_RT5 6.719558 6.482614 7.81241 7.890627 7.834467 7.875146 7.921129 7.800351 7.905204 7.704029 8.149006 6.587127 7.455318 INCHIKEY:BMQYVXCPAOLZOK-NJGYIYPDSA-N C 9H 11N 5O 4 253.1 21.21 0.04066977 12alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid_RT9 9.711313 INCHIKEY:WMUMZOAFCDOTRW-OVEHVULHSA-N C 24H 38O 4 390.3 17.47 0.46627465 3-(2-Pyridyl)propan-1-ol_RT6 9.559438 9.654049 9.488956 9.799279 9.655451 9.702288 INCHIKEY:FVZXYJDGVYLMDB-UHFFFAOYSA-N C 8H 11NO 137.1 27.8 0.9316475 Beta-D-ribopyranose_RT2 8.90237 8.962099 7.092524 9.372646 9.001064 8.780691 8.705305 9.497984 8.909307 8.95997 8.860982 9.534804 9.075681 7.180567 8.911886 9.056975 8.877631 7.955826 7.618006 7.250628 7.412712 9.263306 INCHIKEY:SRBFZHDQGSBBOR-TXICZTDVSA-N C 5H 10O 5 150.1 7.23 0.4095803 Benzyl O-[arabinofuranosyl-(1->6)-glucoside]_RT2 7.5687 7.99212 6.980276 8.855338 8.709718 8.697976 7.143132 8.696201 8.978742 8.665599 7.550668 7.327003 7.05275 7.260396 8.195343 6.601064 8.6237 7.807562 6.640399 INCHIKEY:VLAZYPZGDJXPDY-UHFFFAOYNA-N C 18H 26O 10 402.2 5.82 3.21E-04 Norfuraneol_RT1 9.09293 9.011894 9.060669 8.019193 7.917528 7.078752 9.064314 9.148122 8.747576 6.799527 6.127421 9.232662 9.155522 8.901654 7.660025 7.783276 6.201813 9.332397 9.249144 9.323593 8.511488 8.539194 INCHIKEY:DLVYTANECMRFGX-UHFFFAOYSA-N C 5H 6O 3 114 8.6 3.32E-04 Hydroxyprolyl-Valine 7.277655 6.726659 7.342461 6.843193 8.300254 8.17405 6.941126 6.398158 7.923063 8.356029 8.69347 7.968259 7.306456 7.800135 7.109282 7.054581 7.519204 7.293779 INCHIKEY:OBSIPTVJSOCDLZ-UHFFFAOYSA-N C 10H 18N 2O 4 230.1 7.97 0.001346142 24-Nor-5beta-chol-22-ene-3alpha,7beta-diol_RT1 7.433677 8.123418 7.960425 8.536728 8.471322 8.07949 8.199587 8.261837 8.217449 INCHIKEY:ZIEYYQLAVAIGCP-KHLWDBHXSA-N C 23H 38O 2 346.3 4.2 0.00445974 1-O-(8R-hydroxy-8-methyl-3Z,9-decadienoyl)-beta-D-glucopyranose_RT2 8.674932 8.647994 7.646606 7.729151 6.60787 7.558472 6.536908 6.687529 6.684779 INCHIKEY:VSVRDZASVIUYEH-JSJDWEMMSA-N C 17H 28O 8 360.2 5.66 0.18442509 1,3-Dihydrobenzimidazol-2-one_RT1 8.90773 INCHIKEY:SILNNFMWIMZVEQ-UHFFFAOYSA-N C 7H 6N 2O 134 1.82 0.46627465 Cluster of Prenyl glucoside_RT1 8.880879 8.355525 8.313929 8.408121 9.311003 8.142749 8.258567 8.178847 8.149156 INCHIKEY:GQJQCKUJCHMTNF-UHFFFAOYNA-N C 11H 20O 6 248.1 1.82 0.549306 Mono-2-ethylhexyl phthalate_RT10 9.69989 9.742597 9.828886 10.01796 9.877595 INCHIKEY:DJDSLBVSSOQSLW-UHFFFAOYNA-N C 16H 22O 4 278.2 20.91 0.60685796 5.alpha.-Pregnane-3.alpha.,21-diol-11,20-dione_RT5 6.730669 7.834291 7.809287 7.788995 8.290024 7.149737 10.12082 9.909362 INCHIKEY:XWYBFXIUISNTQG-VKMGZQQJSA-N C 21H 32O 4 348.2 16.7 0.30918735 Cluster of D-erythro-L-galacto-Nonulose 7.579387 8.452499 8.693232 8.264572 7.890066 8.25152 8.737764 8.444112 9.055202 8.369953 8.279558 8.37348 8.904568 8.665354 9.227217 8.070167 8.042509 7.995325 7.326174 8.687097 8.958519 8.285707 8.160698 8.177542 INCHIKEY:USEZWDIVUDJKCA-UHFFFAOYNA-N C 9H 18O 9 270.1 9.74 0.17465653 Primapterin_RT2 9.235522 8.100741 INCHIKEY:LNXRKRFGNHXANN-UHFFFAOYSA-N C 9H 11N 5O 3 237.1 2.89 0.50203246 Cluster of Pyrroline hydroxycarboxylic acid_RT1 8.378507 8.031166 7.15641 8.16254 8.792992 7.739882 7.172956 7.030005 6.206692 6.162225 6.024857 INCHIKEY:WFOFKRKDDKGRIK-UHFFFAOYSA-N C 5H 7NO 3 129 1.72 8.52E-04 (1S,2S,4R,8S)-p-Menthane-1,2,8,9-tetrol 2-glucoside_RT2 6.545228 6.409378 6.911874 7.745987 9.209652 7.497261 7.179288 7.360718 9.181189 7.180282 7.349378 7.021223 6.284531 7.079287 7.342609 INCHIKEY:HKSOQIVAOUMKMF-UHFFFAOYNA-N C 16H 30O 9 366.2 5.77 0.64180195 NCGC00384922-01!(2R,3R,4S,5S,6R)-2-octoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol_RT2 10.18939 6.984195 10.11558 INCHIKEY:IBSNNVHJJNLMJW-BMVMOQKNSA-N C 19H 36O 10 424.2 5.59 0.5755327 PC(14:0/17:2(9Z,12Z)) 7.518534 7.994405 7.880859 7.785627 5.981605 INCHIKEY:XIOSLYSGEKZOBJ-WCCXBCNRSA-N C 39H 74NO 8P 715.5 1.64 2.05E-04 Todatriol glucoside 7.389634 7.724403 7.647855 7.948191 8.171473 8.115974 7.521849 6.191016 7.953346 7.706385 7.66639 7.459121 6.09337 7.098228 6.658836 7.403785 7.650846 7.867802 7.830195 6.336501 6.958019 INCHIKEY:OFPQILBGSKDVRR-UHFFFAOYNA-N C 17H 26O 10 390.2 6.37 0.013555037 3-Hydroxyhexadecanoic acid 7.758044 7.958067 7.875918 6.334802 7.139961 7.384971 8.252427 7.704301 8.430095 8.309774 8.194733 8.147773 8.042196 7.122478 INCHIKEY:CBWALJHXHCJYTE-UHFFFAOYSA-N C 16H 32O 3 272.2 1.46 1.11E-07 7,8-DiHDPE_RT8 10.32841 INCHIKEY:DPZIOENSPXELQY-MPQBXPHNSA-N C 22H 34O 4 362.2 19.56 0.46627465 N-Methylbenzylamine_RT4 10.46743 INCHIKEY:RIWRFSMVIUAEBX-UHFFFAOYSA-N C 8H 11N 121.1 5.01 0.46627465 10-Hydroxyloganin 7.735085 8.243766 7.358335 7.47771 7.550941 7.813313 7.604825 5.302854 7.580458 7.351196 6.942262 8.004544 6.248472 6.524608 6.661817 INCHIKEY:GTEDLLYKAJRTNK-UMHDANERSA-N C 17H 26O 11 406.1 7.21 0.08296731 Deoxyadenosine_RT1 8.123359 7.117372 8.213749 8.016117 8.364573 6.822921 8.534614 8.604692 7.933867 INCHIKEY:OLXZPDWKRNYJJZ-RRKCRQDMSA-N C 10H 13N 5O 3 251.1 4.25 0.002752723 Vitexin 7-O-glucoside_RT1 9.387865 8.904122 8.129383 9.521481 9.684735 INCHIKEY:HHRPSKAYQPDDGQ-NRNYDKAHSA-N C 27H 30O 15 594.2 8.07 0.6770277 cis-tetradec-11-enoic acid 6.618606 6.563315 6.740818 7.352005 7.190708 6.537129 7.362813 7.054994 6.826056 6.886869 6.285721 6.499858 7.266492 6.583912 6.981874 5.987453 INCHIKEY:FWWOMPFHMRPXIH-ARJAWSKDSA-N C 14H 26O 2 226.2 20.85 0.054752875 Kaempferol 3-(6G-malonylneohesperidoside) 7.896399 8.278228 7.904557 8.091805 7.961421 6.990181 7.89871 7.935462 7.465906 8.308483 8.032497 INCHIKEY:JTOOPMHFLOLUPJ-FAUKXPETSA-N C 30H 32O 18 680.2 8.5 6.66E-04 Linalool 3,6-oxide primeveroside_RT2 7.742386 8.199986 7.145144 INCHIKEY:CXCRZTANOZWBHN-UHFFFAOYNA-N C 21H 36O 11 464.2 3.69 0.023282526 NCGC00381440-01!(2S,3S)-3-decyl-2-hydroxy-2-(3-methoxy-3-oxopropyl)butanedioic acid_RT2 7.297015 6.611155 INCHIKEY:GTLYLWQDKQVONL-KDOFPFPSSA-N C 18H 32O 7 360.2 5.6 0.5164858 Didodecyl thiobispropanoate 7.445751 7.994635 7.989963 7.84126 7.364307 7.065715 5.781117 7.351061 6.651358 7.101318 INCHIKEY:GHKOFFNLGXMVNJ-UHFFFAOYSA-N C 30H 58O 4S 514.4 1.56 2.44E-10 Galactose_RT4 10.20119 10.37666 10.43695 9.312538 10.6134 10.60501 9.539964 8.756446 10.5785 10.6168 9.061835 9.147932 10.41371 10.30739 10.75692 9.704167 9.931584 9.610714 INCHIKEY:GZCGUPFRVQAUEE-KCDKBNATSA-N C 6H 12O 6 180.1 8.69 0.001556196 Veronicafolin 3-glucosyl-(1->3)-galactoside 7.767579 7.971837 7.910224 7.990238 7.859867 7.488584 8.276985 7.962634 7.897404 7.909683 7.642081 7.899212 INCHIKEY:IBJYUBBWXDGEMB-QJLLBLAGSA-N C 30H 36O 18 684.2 5.97 2.31E-07 Phthalic anhydride_RT5 9.453498 8.99711 9.230642 INCHIKEY:LGRFSURHDFAFJT-UHFFFAOYSA-N C 8H 4O 3 148 14.63 0.17365254 N-(1-Deoxy-1-fructosyl)valine_RT2 7.512122 7.676343 7.610127 7.191952 7.809499 6.48668 7.706835 7.30604 7.54399 7.381368 7.506471 7.886376 7.612092 6.083731 6.962943 6.961637 INCHIKEY:OANCGDPJMNPBDV-NPAAVTCENA-N C 11H 21NO 7 279.1 7.82 0.005549924 (R)-Amphetamine 6.494066 6.712765 6.720608 6.598946 6.726837 7.445083 6.799178 7.471334 6.418468 6.928651 7.197227 7.016553 7.401535 7.106244 7.12887 INCHIKEY:KWTSXDURSIMDCE-MRVPVSSYSA-N C 9H 13N 135.1 20.93 0.20182803 Limocitrin 7-neohesperidoside 7.809069 7.573779 7.110844 7.029497 7.568639 7.529165 7.295728 INCHIKEY:QHGXSAZITOZQRI-AZZWJYTASA-N C 29H 34O 17 654.2 5.89 0.34694764 Cluster of Pantothenamide 8.035834 8.331245 8.054804 6.136222 8.62338 7.934134 7.744956 6.616228 8.409214 8.053283 8.32767 7.91199 8.407331 8.08131 INCHIKEY:AMMYIDAXRNSZSJ-UHFFFAOYSA-N C 9H 18N 2O 4 218.1 6.16 2.65E-10 Cluster of Polyethylene, oxidized_RT1 8.243393 8.543915 INCHIKEY:AZUZXOSWBOBCJY-UHFFFAOYNA-N C 12H 20O 5 244.1 1.73 0.5394228 Cluster of N-.alpha.-(tert-Butoxycarbonyl)-L-histidine_RT2 6.806863 7.846336 8.147181 7.883203 5.844082 7.207292 7.161748 6.533582 6.385571 7.567056 7.337602 8.208228 6.417191 6.602581 6.5732 7.076097 7.858413 7.895667 8.344584 8.240827 8.190563 INCHIKEY:AYMLQYFMYHISQO-QMMMGPOBSA-N C 11H 17N 3O 4 255.1 8.06 1.25E-04 Starch acetate_RT1 6.817233 7.59023 7.314653 7.828628 7.463786 INCHIKEY:LFSNZQYOCQSGEL-UHFFFAOYNA-N C 12H 18O 9 306.1 7.26 1.66E-04 Melongoside H 7.702551 8.029504 7.944293 7.614365 6.733329 7.378455 7.536928 6.430014 INCHIKEY:DAIAMOGGSOXZSO-UHFFFAOYNA-N C 45H 72O 17 884.5 6.16 1.01E-05 Cluster of formyl 2Z,4E,6Z-decatrienoate_RT7 8.776709 9.114931 8.922081 9.167928 8.676004 7.963647 8.84192 8.923111 8.360682 INCHIKEY:DLNQRJFVXCCDKL-BGDVVUGTSA-N C 11H 16O 2 180.1 5.88 0.87254256 1,7-Dimethylguanosine_RT5 6.007706 7.728947 7.928784 7.691279 6.778399 7.874562 7.845343 7.688896 6.787302 7.72422 7.739727 8.041389 5.913077 7.377617 INCHIKEY:AISVAXNALHBFPC-IOSLPCCCSA-N C 12H 17N 5O 5 311.1 21.37 2.99E-04 Cerulenin_RT2 7.812709 8.034391 7.754544 7.869448 8.280742 8.386221 7.880743 8.054885 6.096186 8.33086 8.166954 8.230808 8.052038 7.945044 7.453485 7.800632 7.825596 7.631305 6.998034 8.046412 7.97442 8.227585 8.34435 7.992556 INCHIKEY:GVEZIHKRYBHEFX-ZIMISOLQSA-N C 12H 17NO 3 223.1 8.3 0.31449085 Cluster of 17-HOME(9Z)_RT1 8.953984 7.385404 8.126083 8.15534 8.17747 7.867988 7.59807 8.562669 6.344942 6.354518 6.06399 8.123923 7.894554 8.434546 7.967901 8.685131 7.352968 8.324979 INCHIKEY:UMIZOHMCQYCZRX-IHWYPQMZSA-N C 18H 34O 3 298.3 1.61 0.010748684 Cluster of 9-(beta-D-Ribofuranosyl)zeatin 6.314775 6.76301 6.736194 7.235039 8.610703 8.731703 7.460473 8.234992 8.104507 7.094141 8.665456 8.951415 7.233175 7.400614 7.224592 6.816081 7.101112 7.433336 INCHIKEY:GOSWTRUMMSCNCW-KRXBUXKQNA-N C 15H 21N 5O 5 351.2 3.96 0.007919235 5-Ethoxy-4,5-dihydro-2(3H)furanone_RT3 7.530018 7.297111 7.717072 6.903954 7.562974 7.992874 7.448838 7.713386 9.176724 8.038533 7.959908 8.091042 7.971985 7.823823 9.004929 7.971746 7.803674 7.728698 7.740326 7.759094 6.835499 6.51506 7.949295 INCHIKEY:RGFKJRWDZOGFEG-UHFFFAOYNA-N C 6H 10O 3 130.1 6.03 0.31647134 Methylmalonate_RT2 8.720391 8.651026 8.563633 8.094964 7.690179 8.46897 8.233539 8.416339 8.007007 8.082463 7.916224 7.99741 8.547033 8.390036 8.186084 7.15278 7.478369 8.374671 8.464895 8.582987 8.197384 8.224108 INCHIKEY:ZIYVHBGGAOATLY-UHFFFAOYSA-N C 4H 6O 4 118 8.58 0.002401666 Lactose 6-phosphate 8.104551 7.772448 7.687064 7.475413 7.465246 6.123976 7.609574 7.161779 8.091454 7.695254 7.783111 INCHIKEY:ITPHOIFCAFNCLL-QKKXKWKRSA-N C 12H 23O 14P 422.1 7.53 2.00E-04 Quercetin 3-(2'''-galloylglucosyl)-(1->2)-alpha-L-arabinofuranoside 8.021658 7.267557 7.039765 5.504864 7.613969 7.938263 7.683784 INCHIKEY:JPICQHQVPWZCIW-ZNFLAGFDSA-N C 33H 32O 20 748.1 7.93 0.007162552 Cluster of (S)-malyl alpha-D-glucosaminide 9.788058 9.82899 9.894256 9.601703 9.267466 9.077572 10.1497 10.18298 8.891752 8.996954 8.498322 8.382845 10.2149 10.18577 9.908181 8.787483 8.791245 7.842938 10.17328 9.537781 9.9717 9.203252 9.227255 8.527727 INCHIKEY:DFSUVSNIIHLGAX-NKQVSKEESA-N C 10H 17NO 9 295.1 8.74 6.52E-04 Orinapterin_RT4 8.201141 8.450506 8.711211 9.411563 9.549202 8.163504 9.613977 9.906341 8.274656 7.899524 8.399812 8.535224 INCHIKEY:LHQIJBMDNUYRAM-BBIVZNJYSA-N C 9H 11N 5O 3 237.1 3.86 0.01207711 Cluster of Polyethylene, oxidized_RT5 6.53824 9.287674 9.352131 6.427171 9.585952 9.424862 6.324553 6.754855 9.659808 9.281347 8.341613 8.721689 9.245637 6.857494 8.548395 8.426819 7.42601 7.114846 6.810546 6.974585 9.597363 9.082833 8.801155 8.282644 INCHIKEY:AZUZXOSWBOBCJY-UHFFFAOYNA-N C 12H 20O 5 244.1 5.78 0.89522475 O-sebacoylcarnitine_RT9 6.56251 7.722419 7.809844 7.432519 7.497245 6.829704 7.938347 6.168552 6.353483 6.828751 6.046618 INCHIKEY:GBFPILOKXGQZKW-UHFFFAOYSA-N C 17H 31NO 6 345.2 20.88 0.0454034 3-caproyl propionic acid_RT1 8.70301 8.636538 INCHIKEY:PRDIIROHTWNJDB-UHFFFAOYSA-N C 9H 16O 3 172.1 1.79 0.55688596 13,14-Dihydro-15-ketotetranorprostaglandin F1.alpha._RT2 7.367491 6.978748 INCHIKEY:UIZLUZTVNFGFMX-TUVASFSCSA-N C 16H 28O 5 300.2 5.61 0.53299326 trans-p-Menthane-1,7,8-triol 8-glucoside_RT3 9.272543 9.407226 9.132062 8.890577 8.982101 8.997818 9.713104 10.09776 8.637736 9.153621 9.325602 9.384714 9.532451 9.843282 9.122046 9.525641 9.424858 9.619236 9.068508 8.435771 8.951455 9.132329 9.520138 9.076995 INCHIKEY:PHDIOUHOXBJRFB-UHFFFAOYNA-N C 16H 30O 8 350.2 9.31 0.17273572 Dodecamethylcyclohexasiloxane 7.690125 7.849822 7.869924 7.737583 7.98306 8.001536 7.83435 7.747591 8.183991 8.032815 7.858517 7.862083 7.86497 7.721157 8.174586 7.81515 7.660654 7.60338 7.747505 7.945534 7.943193 7.921712 7.802402 7.798227 INCHIKEY:IUMSDRXLFWAGNT-UHFFFAOYSA-N C 12H 36O 6Si 6 444.1 21.22 0.5548233 2-Phenylpropionaldehyde dimethyl acetal_RT4 8.74265 7.827434 8.833605 9.382168 7.629033 INCHIKEY:UFOUDYPOSJJEDJ-UHFFFAOYNA-N C 11H 16O 2 180.1 2.34 0.5485431 Beta-D-ribopyranose_RT1 8.697173 8.677275 8.818036 8.721872 8.559411 8.440569 8.637912 8.48002 8.450015 INCHIKEY:SRBFZHDQGSBBOR-TXICZTDVSA-N C 5H 10O 5 150.1 6.75 1.27E-04 1alpha,3beta,4beta-p-menthane-3,8-diol 6.562817 5.888818 6.676594 6.632415 6.64698 6.576968 6.742401 9.608902 6.801174 8.85541 6.274225 6.916196 6.353383 9.779948 9.216597 9.038372 6.712239 6.427459 6.734806 6.929496 INCHIKEY:LMXFTMYMHGYJEI-XHNCKOQMSA-N C 10H 20O 2 172.1 1.53 0.23289447 2,6,10-Trimethylundecanoic acid_RT1 7.360529 7.232622 7.562123 6.67164 6.969004 7.461234 7.590881 9.231606 7.172311 7.285842 7.30015 7.744172 7.629015 8.319249 7.323309 7.153393 7.098115 7.492176 7.421366 7.461226 6.610658 6.56457 7.535583 INCHIKEY:QFIWFUDXERFOIY-UHFFFAOYSA-N C 14H 28O 2 228.2 1.49 0.018180327 Isoeugenol formate_RT1 7.396297 7.896332 8.06509 7.549155 INCHIKEY:QUUXIMKMPYPPDM-ARJAWSKDSA-N C 11H 12O 3 192.1 1.15 0.045423042 N-Methylcalystegine B2_RT1 7.8737 8.070841 8.068624 6.966537 8.362311 8.036073 6.699323 8.101971 8.041137 7.31108 8.166923 8.10433 7.964408 INCHIKEY:GZDWTPRPLBRISA-UHFFFAOYNA-N C 8H 15NO 4 189.1 9.21 1.20E-05 4-Feruloyl-1,5-quinolactone 7.267217 7.651868 7.455499 6.12276 5.982203 INCHIKEY:OIGFDFULTVHQNZ-KJJWLSQTSA-N C 17H 18O 8 350.1 6.52 8.80E-11 Metenamine_RT8 9.523582 9.600134 9.616815 8.904671 9.32404 9.155917 8.90238 9.22085 8.99891 8.928629 8.953167 9.20889 9.386539 9.492815 8.937579 8.811891 8.762567 9.053611 9.137621 9.24195 9.04928 9.006413 8.927564 INCHIKEY:VKYKSIONXSXAKP-UHFFFAOYSA-N C 6H 12N 4 140.1 28.81 0.001700965 Benzoylmalic acid 9.016708 9.156814 9.177451 8.196671 8.269543 8.121194 9.063968 8.990175 8.378184 7.889318 7.553273 7.656015 9.060314 8.978752 8.768809 7.829049 7.638853 7.476386 9.279931 9.270866 9.249744 8.365279 8.386135 8.373477 INCHIKEY:NVPJTXMOQCANSN-UHFFFAOYNA-N C 11H 10O 6 238 8.21 6.63E-09 5-L-Glutamylglycine_RT2 6.274263 6.916053 6.921044 6.176672 6.550555 7.343655 7.29237 5.983869 INCHIKEY:ACIJGUBIMXQCMF-BYPYZUCNSA-N C 7H 12N 2O 5 204.1 8.6 0.06101283 Emmotin A_RT5 9.776953 9.690837 INCHIKEY:GRTATZFIZSZURL-GXTWGEPZSA-N C 16H 22O 4 278.2 14.04 0.012523367 Cluster of 2,6-Dimethoxy-4-propylphenol_RT4 8.660396 8.801027 8.960238 8.341181 7.554717 7.790865 9.119353 8.83736 9.138464 6.786127 8.576247 8.692912 8.97006 9.075582 9.33724 8.553661 8.386189 7.580153 8.777913 8.839729 7.751168 8.837926 8.604339 8.666317 INCHIKEY:YHEWWEXPVKCVFY-UHFFFAOYSA-N C 11H 16O 3 196.1 4.35 0.059022587 2,4,6-Triethyl-1,3,5-oxadithiane_RT4 8.754164 8.807658 INCHIKEY:GQNYEPIOQFSEAZ-UHFFFAOYNA-N C 9H 18OS 2 206.1 22.74 0.55750823 Procyanidin C1_RT1 8.734954 INCHIKEY:MOJZMWJRUKIQGL-CGFIDGTHSA-N C 45H 38O 18 866.2 12.87 0.46627465 Phthalic anhydride_RT7 9.490019 9.402837 9.021984 9.331979 INCHIKEY:LGRFSURHDFAFJT-UHFFFAOYSA-N C 8H 4O 3 148 18.16 0.7336523 S-Acetyldihydrolipoamide-E_RT1 6.080333 8.027301 7.90231 7.768948 6.937026 INCHIKEY:WXCOTNFMLYTGPZ-UHFFFAOYSA-N C 10H 19NO 2S 2 249.1 1.9 0.77831346 Dihydroroseoside_RT3 7.799051 7.905694 8.466028 8.575145 INCHIKEY:QFTPTUOKFIIFJH-AATRIKPKNA-N C 19H 32O 8 388.2 3.01 0.56656504 PA(18:2(9Z,12Z)/0:0) 7.906396 8.179706 8.36957 7.745092 7.598331 7.800984 8.192098 8.279252 7.761491 7.741874 7.713909 7.694248 8.151875 8.042867 7.724751 7.606449 7.495161 7.691223 8.175761 8.353703 8.366469 7.272415 6.839208 7.508767 INCHIKEY:ZQTAMPRZFOOEEP-KKFOGOCZSA-N C 21H 39O 7P 434.2 5.84 1.42E-04 4-methyl-hexadecanoic acid 6.943473 6.673359 7.115838 7.076742 7.327915 7.054073 7.423696 7.317194 7.454333 7.166669 7.010497 INCHIKEY:FWZFPYVAIYYOGZ-UHFFFAOYSA-N C 17H 34O 2 270.3 1.53 4.09E-06 Diflufenican_RT1 8.023647 7.949672 7.68224 7.592802 6.815868 6.623804 8.392237 7.910077 7.745642 INCHIKEY:WYEHFWKAOXOVJD-UHFFFAOYSA-N C 19H 11F 5N 2O 2 394.1 7.99 2.83E-08 4-Deoxythreonic acid_RT1 7.590323 INCHIKEY:LOUGYXZSURQALL-GBXIJSLDSA-N C 4H 8O 4 120 7.55 0.46627465 12E-Tetradecenyl acetate 8.325706 8.363157 8.576031 6.796554 8.747486 8.861188 8.132615 6.963793 7.03268 6.5868 8.869761 8.943691 8.638632 6.169413 8.563102 8.575525 8.716365 6.683581 INCHIKEY:CRJBZFQLVNBSHX-ONEGZZNKSA-N C 16H 30O 2 254.2 1.48 1.35E-09 Cyclic Pifithrin-a_RT3 5.220476 7.272184 INCHIKEY:IMUKUMUNZJILCG-UHFFFAOYSA-N C 16H 16N 2S 268.1 7.8 0.48845983 Subaphylline 8.759573 8.78848 8.63014 7.612662 8.633428 8.678144 8.810917 7.06356 7.844327 8.402321 8.021902 7.928211 9.516973 8.833766 8.806746 INCHIKEY:SFUVCMKSYKHYLD-ALCCZGGFSA-N C 14H 20N 2O 3 264.1 8.69 4.54E-07 9S,10S,11R-trihydroxy-12Z-octadecenoic acid_RT2 7.559627 8.585316 7.23843 INCHIKEY:JHGVFGJXFVIYSM-BSHMHQBXSA-N C 18H 34O 5 330.2 2.81 0.26304495 5-Ethyl-3-methyl-2E,4E,6E-nonatriene_RT1 8.169136 8.38135 8.397024 7.347868 7.550345 8.422055 7.845831 7.975121 7.491895 4.578012 7.492212 8.017586 7.921104 INCHIKEY:CCGOFOHHWSKWIK-GOZCNEPISA-N C 12H 20 164.2 3.31 0.002476573 .beta.-Hydroxyethyltheophylline_RT1 8.890484 6.969921 INCHIKEY:NWPRCRWQMGIBOT-UHFFFAOYSA-N C 9H 12N 4O 3 224.1 1.91 0.48974678 2-Ethylsuberic acid_RT3 7.26387 7.177159 7.134461 6.866412 6.295314 7.05718 6.806204 6.49562 8.341405 7.049535 7.28777 6.922997 6.902528 7.126318 8.282087 6.891646 7.276378 7.385596 7.094738 6.751004 6.627525 INCHIKEY:WUDDSDIHJHPJRP-UHFFFAOYSA-N C 10H 18O 4 202.1 7.68 0.23365042 CDP-ribitol_RT1 8.621082 7.260415 7.084627 7.942978 5.972771 7.550758 8.708233 9.057173 8.941802 INCHIKEY:DPJKHFICSGCNIR-HRENORGGSA-N C 14H 25N 3O 15P 2 537.1 7.97 0.008187695 beta-Methylamino-L-alanine 8.750313 9.075661 8.967244 7.949615 7.732535 9.238943 8.447664 8.179526 6.340714 5.539055 8.144244 7.788481 6.910605 INCHIKEY:UJVHVMNGOZXSOZ-UHFFFAOYSA-N C 4H 10N 2O 2 118.1 16.85 0.047875892 2,6R-Dimethyl-2E-octen-1,8-dioic acid_RT1 6.764941 6.548643 6.589437 7.138538 6.935251 6.635954 7.128248 8.231051 7.046524 6.828424 6.834167 7.159479 7.039313 8.28289 6.939316 6.907568 7.033986 7.165389 6.721412 6.585878 7.154576 7.257009 INCHIKEY:KWIQWVWDQRSGSQ-KBUNYLKBSA-N C 10H 16O 4 200.1 1.54 0.39332524 PyroGlu-Tyr-Lys_RT2 6.067264 7.832035 6.705514 6.422348 7.652771 6.541666 INCHIKEY:RIVGQKLGGAQACU-UHFFFAOYSA-N C 20H 28N 4O 6 420.2 5.63 0.6781837 Bolusanthin 9.340041 8.995782 8.686153 7.186105 6.892147 6.05362 6.294316 7.58694 7.878913 7.616938 INCHIKEY:XCIMIGGTZKYBOR-UHFFFAOYSA-N C 16H 14O 7 318.1 7.87 2.28E-10 Glycerol tripropanoate_RT7 8.667079 8.280441 INCHIKEY:YZWRNSARCRTXDS-UHFFFAOYSA-N C 12H 20O 6 260.1 12.21 0.53313845 Cluster of 1,5-Dihydroxy-3-methoxy-2-prenylxanthone_RT4 7.527072 7.156667 6.995718 8.895657 9.005859 8.999458 6.83339 7.075531 6.763725 8.807128 7.246767 7.137709 6.955569 6.709317 7.195294 7.383423 7.343233 7.370234 7.535235 7.182639 6.935611 7.221156 7.425203 7.44599 INCHIKEY:INFMYEMPDJIILH-UHFFFAOYSA-N C 19H 18O 5 326.1 8.11 1.37E-04 Ethyl (S)-3-hydroxybutyrate glucoside_RT1 6.338344 8.781727 7.393232 9.459508 9.708824 7.30834 9.067145 9.100169 9.783844 8.999823 9.129839 9.106311 7.613132 9.334691 8.968411 8.872116 8.899361 8.516172 6.168914 8.696059 7.51695 9.584147 9.364737 INCHIKEY:HEBPYQNXDMDRKR-UHFFFAOYNA-N C 12H 22O 8 294.1 4.49 0.27393797 NCGC00168949-02!(2R,3R,4S,5S,6R)-2-[[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol_RT3 7.853179 6.011267 INCHIKEY:PQQRNPDHSJDAGV-OVYNBQGTSA-N C 28H 38O 13 582.2 6.81 0.49059132 3-Hydroxydodecanedioic acid_RT3 6.332657 6.763147 6.391485 7.653718 7.635099 6.916193 8.287978 7.529407 7.154953 7.185545 6.987868 5.979599 8.284808 7.167328 7.303349 6.66267 6.217371 6.535133 7.590889 6.643879 7.042551 7.287768 INCHIKEY:FYVQCLGZFXHEGL-UHFFFAOYSA-N C 12H 22O 5 246.1 5.75 0.7936669 Histidinal_RT4 8.173278 8.181134 7.699586 7.432022 7.395473 5.486595 8.165999 7.31111 6.312606 6.369001 6.157759 6.642712 8.039407 6.713078 6.873154 6.622585 INCHIKEY:VYOIELONWKIZJS-UHFFFAOYSA-N C 6H 9N 3O 139.1 7.49 0.06940135 Hirsutin 8.729708 6.303462 8.813825 8.587079 8.548399 8.578465 8.096546 5.981042 8.708151 8.814536 INCHIKEY:BCRXKWOQVFKZAG-UHFFFAOYNA-N C 10H 19NOS 2 233.1 4.82 0.006445557 12alpha-Hydroxy-7-oxo-5beta-cholan-24-oic Acid_RT3 9.616025 INCHIKEY:JRNKMLBWEKPKCU-CVJMUIIASA-N C 24H 38O 4 390.3 6.8 0.46627465 lysoPC 18:2_RT1 6.324308 8.682265 8.468463 8.269197 6.651461 8.293613 7.900882 7.754518 6.354833 6.599073 7.825794 7.955004 8.077818 6.721829 6.749071 8.482716 8.890853 8.35211 INCHIKEY:SPJFYYJXNPEZDW-UYZMMGOYNA-N C 26H 50NO 7P 519.3 1.51 3.02E-09 6-Epi-7-isocucurbic acid glucoside_RT1 7.723632 7.983892 INCHIKEY:GJZJZRWFRZFTEE-ONEGZZNKNA-N C 18H 30O 8 374.2 1.79 0.5425614 1-Phenylethylamine_RT3 10.33941 INCHIKEY:RQEUFEKYXDPUSK-UHFFFAOYSA-N C 8H 11N 121.1 3.75 0.46627465 3-Hydroxy-4-methoxymandelate_RT2 6.28018 6.203421 8.145559 8.327531 8.497787 7.060118 6.691761 8.629284 8.560268 8.498475 7.165747 6.523486 8.323798 8.199965 8.422175 7.135561 7.468074 7.70877 8.580364 8.314359 8.394248 INCHIKEY:PXMUSCHKJYFZFD-MRVPVSSYSA-N C 9H 10O 5 198.1 10.19 1.43E-07 Cluster of (±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol_RT1 7.566168 7.351745 7.819702 9.229051 7.672647 7.094328 8.962607 7.271975 6.967702 6.771987 8.02209 7.482329 6.953424 7.080308 8.535907 7.121042 7.859695 7.681717 6.115058 9.082355 INCHIKEY:DGMSJCVOBYTYTE-UHFFFAOYNA-N C 9H 12O 4 184.1 3.08 0.9469228 Cluster of Lauroyl diethanolamide 7.215016 7.799785 7.452614 6.054403 5.984404 6.280351 7.542158 6.93041 7.851288 6.553486 6.729971 7.256805 6.794405 7.980188 6.165869 6.531236 7.000762 6.607551 6.587528 6.354115 INCHIKEY:AOMUHOFOVNGZAN-UHFFFAOYSA-N C 16H 33NO 3 287.2 1.5 4.36E-04 Cluster of Asparaginyl-Aspartate 9.367526 8.94568 8.891945 9.844234 9.626272 9.610199 9.053029 9.537609 8.298771 9.745951 9.617794 9.519615 9.336616 9.443157 8.984355 9.809395 9.73358 9.677256 9.704885 8.941693 8.675613 9.776446 9.571298 9.098873 INCHIKEY:HZYFHQOWCFUSOV-UHFFFAOYSA-N C 8H 13N 3O 6 247.1 8.96 0.07293748 Villinol_RT1 7.08107 7.225161 7.232519 7.482031 7.553061 INCHIKEY:GMVHFTVCPPCMGW-UHFFFAOYSA-N C 24H 22O 8 438.1 7.16 1.10E-04 N-(6-Aminohexyl)-1-chloronaphthalene-5-sulfonamide 6.934165 7.437786 6.626626 5.233834 7.782895 7.541919 7.817088 6.99641 7.402013 7.436234 6.872773 6.572321 7.904377 INCHIKEY:IDEHCMNLNCJQST-UHFFFAOYSA-N C 16H 21ClN 2O 2S 340.1 9.02 0.04158746 Sarmentosin 7.750845 7.478744 7.481189 8.613968 7.271004 7.471183 7.384151 7.727901 7.480126 7.6938 7.722734 7.630217 7.681695 5.806429 7.487324 7.54987 7.011118 7.693532 7.627373 7.719215 7.544237 8.346004 8.280555 INCHIKEY:FWAYDNJCBHNWQD-BHQIHCQQNA-N C 11H 17NO 7 275.1 8.57 0.42216808 (22E)-3alpha,7alpha-Dihydroxy-5beta-chol-22-en-24-oic Acid_RT2 9.669796 INCHIKEY:BXUVIKFICAYYEQ-YYTFDPOSSA-N C 24H 38O 4 390.3 5.3 0.46627465 Styrene_RT5 11.03816 11.21576 10.79135 10.90303 INCHIKEY:PPBRXRYQALVLMV-UHFFFAOYSA-N C 8H 8 104.1 7.38 0.72918504 3,4-Dihydroxyphenyllactic acid methyl ester_RT1 7.296602 7.345747 7.952617 5.130262 8.166549 8.028981 7.820803 5.300601 8.480256 8.157387 8.046666 7.784234 7.77387 8.291413 INCHIKEY:NMAOZVAEJYOPOF-UHFFFAOYNA-N C 10H 12O 5 212.1 1.56 1.49E-13 _130130_RT3 8.195505 7.100274 8.180182 7.288645 INCHIKEY:BJGUEPXNQKBVBW-UHFFFAOYSA-N C 15H 21ClO 5 316.1 10.31 0.4433166 Citroside A_RT2 7.940395 7.786266 8.294118 8.391365 7.046671 INCHIKEY:XTODSGVDHGMKSN-UHFFFAOYNA-N C 19H 30O 8 386.2 3 0.28878325 1-O-(8R-hydroxy-8-methyl-3Z,9-decadienoyl)-beta-D-glucopyranose_RT5 7.920395 7.693785 7.79055 7.240403 8.177334 8.068777 7.881954 7.054516 8.354805 7.675251 7.339931 7.385185 7.571498 7.274598 8.364207 7.451528 7.291898 7.088156 7.44659 7.896565 8.053111 7.612064 7.500606 7.570392 INCHIKEY:VSVRDZASVIUYEH-JSJDWEMMSA-N C 17H 28O 8 360.2 20.99 0.60065496 1,6-Anhydro-2,3-O-isopropylidene-.beta.-D-mannopyranose_RT1 8.839999 8.973666 INCHIKEY:VEESJHGZLRXGHP-QQGCVABSSA-N C 9H 14O 5 202.1 1.8 0.55255365 Aspartyl-Aspartate 8.136698 7.934687 8.06177 8.014082 10.51324 7.332031 10.47626 9.820932 9.400876 10.21089 8.230192 7.921007 INCHIKEY:FRYULLIZUDQONW-UHFFFAOYSA-N C 8H 12N 2O 7 248.1 8.78 0.001308031 Pavetannin A2_RT2 8.562284 7.731486 INCHIKEY:NSEWTSAADLNHNH-ZZUQXWFGNA-N C 30H 24O 12 576.1 12.78 0.5107859 butyl 2-methyl-butanoate_RT3 8.375174 INCHIKEY:OTKQNSSMCDLVQV-UHFFFAOYSA-N C 9H 18O 2 158.1 19.5 0.46627465 Piperazine, 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)-_RT2 7.888211 7.462379 INCHIKEY:NAUWTFJOPJWYOT-UHFFFAOYSA-N C 28H 32F 2N 2O 450.2 5.59 0.5305041 Cluster of 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid_RT9 8.811174 8.882917 9.058071 8.138572 8.931158 8.861056 7.983603 8.374909 8.320925 8.241078 9.029895 8.83235 8.561377 8.256068 8.323946 8.712799 8.862745 8.441502 8.383493 8.455046 INCHIKEY:ZHNHBUOFMLNZNN-UHFFFAOYNA-N C 11H 18O 4 214.1 22.46 0.4681614 Pheophorbide a_RT1 7.55287 7.877226 7.776526 7.264307 6.806573 8.533034 7.965724 6.676907 6.96475 7.293793 6.5888 7.946198 8.133469 7.528811 8.170642 8.208135 8.403056 5.694452 INCHIKEY:NSFSLUUZQIAOOX-QEWKCGBTSA-N C 35H 36N 4O 5 592.3 1.54 1.16E-05 Puerarin 4',6''-diacetate 7.805865 6.31339 INCHIKEY:ZYCMROZQHVXPBT-HKIQAGMPSA-N C 25H 24O 11 500.1 8.23 0.49519184 Glycerol tripropanoate_RT5 8.908741 8.34196 INCHIKEY:YZWRNSARCRTXDS-UHFFFAOYSA-N C 12H 20O 6 260.1 9.95 0.07487351 13:0(12Me,12Me)_RT2 8.446464 8.254978 INCHIKEY:DBYDKDYPHZLAMZ-UHFFFAOYSA-N C 15H 30O 2 242.2 12.87 0.54806614 C11354_RT7 7.866577 7.453143 8.372458 INCHIKEY:VPGPQVKJUYKKNN-AWYLAFAOSA-N C 6H 8O 3 128 18.95 0.2502331 m-Tyramine_RT3 10.26093 10.06431 10.25048 10.52572 10.31202 10.06435 10.00164 9.935338 10.35459 10.38108 9.965318 9.881217 10.20872 10.15995 10.5413 10.20811 10.24026 10.0792 INCHIKEY:GHFGJTVYMNRGBY-UHFFFAOYSA-N C 8H 11NO 137.1 5.71 0.52759373 Maleic acid homopolymer_RT1 7.291909 7.13261 INCHIKEY:CGBYBGVMDAPUIH-ARJAWSKDSA-N C 6H 8O 4 144 1.88 0.55060804 Fumarin_RT5 7.934241 7.931652 7.881163 8.604154 7.119994 7.038246 5.563891 8.421222 7.718879 7.018703 6.712481 7.7331 7.877061 8.601631 7.660735 INCHIKEY:JFIXKFSJCQNGEK-UHFFFAOYSA-N C 17H 14O 5 298.1 8.23 0.39923748 Oleoside dimethyl ester_RT2 8.30156 8.312209 8.142146 6.685531 8.083076 7.879471 7.944623 7.391137 7.144297 5.955228 7.930275 6.323383 7.127166 INCHIKEY:KYVUMEGNMQDSHO-YWEYNIOJNA-N C 18H 26O 11 418.1 7.38 1.08E-05 Glycerol tripropanoate_RT9 8.646979 8.816318 8.902636 8.04187 8.722769 8.372233 7.241014 6.671491 7.887586 8.369467 8.419981 6.129413 8.293371 8.592596 8.707417 8.11548 7.683284 7.798698 INCHIKEY:YZWRNSARCRTXDS-UHFFFAOYSA-N C 12H 20O 6 260.1 21.84 0.04260844 9,12,13-TriHOME(10)_RT3 7.156523 7.432088 INCHIKEY:MDIUMSLCYIJBQC-BUHFOSPRSA-N C 18H 34O 5 330.2 5.61 0.5413563 L-Lyxonate_RT2 8.204796 8.178688 8.353386 7.516573 7.391105 7.964176 6.12949 INCHIKEY:QXKAIJAYHKCRRA-UHFFFAOYNA-N C 5H 10O 6 166 6.86 2.59E-04 trans-o-Coumaric acid 2-glucoside_RT2 8.062088 8.110406 8.017065 7.874261 7.917128 8.243737 INCHIKEY:GVRIYIMNJGULCZ-AATRIKPKNA-N C 15H 18O 8 326.1 8.06 0.31713954 Leu-Pro_RT3 8.334387 8.181244 7.934755 8.863746 8.718815 8.121257 7.840014 8.544817 8.495605 7.878661 8.060134 8.214233 8.412289 7.764999 7.766845 INCHIKEY:VTJUNIYRYIAIHF-IUCAKERBSA-N C 11H 20N 2O 3 228.1 6.17 0.001997911 Acuminoside_RT1 7.502525 7.344651 INCHIKEY:RFFYIBOJHUSIGD-QPEQYQDCNA-N C 21H 36O 10 448.2 1.93 0.55071855 10,11-DiHDPE_RT5 10.05959 INCHIKEY:OAZUCYZBXHOCES-UQZHZJRSSA-N C 22H 34O 4 362.2 14.27 0.46627465 (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside_RT2 8.770773 INCHIKEY:QSWGTHMJOKIYMV-UHFFFAOYSA-N C 16H 28O 8 348.2 5.6 0.46627465 NCGC00386025-01!hexadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate_RT2 8.73562 8.615601 INCHIKEY:ZISDTRGMDDVTKY-CZIZESTLSA-N C 26H 42O 4 418.3 18.93 0.5535426 Glutaconylcarnitine 8.916327 9.003555 8.904558 9.400138 8.831009 8.748218 8.955896 9.254837 8.155239 8.661671 8.9704 8.975497 8.928877 8.903845 8.51645 8.980758 9.024012 9.198046 8.775479 8.660712 8.560407 9.220888 9.417514 9.18346 INCHIKEY:JXVUHLILXGZLFR-DNQSNQRASA-N C 12H 19NO 6 273.1 8.58 0.23071529 3-Methyl sulfolene_RT1 6.475261 7.80321 7.310742 7.666103 7.658307 7.188332 7.267495 6.802821 INCHIKEY:FAYFWMOSHFCQPG-UHFFFAOYSA-N C 5H 8O 2S 132 6.93 0.016008478 Bis(1,5-diphenyl-1,4-pentadien-3-one) palladium(0)_RT1 8.467237 7.037972 INCHIKEY:JLGCHXPSSHOWRL-SVLSSHOZSA-N C 34H 30O 2Pd 576.1 8.21 0.4962103 L-alpha-glutamyl-L-hydroxyproline _RT1 7.708124 7.588319 7.573424 8.697191 7.417688 7.917331 7.520534 8.047385 8.093773 8.066753 7.941653 7.878904 7.828088 7.038143 8.116369 8.118179 7.947559 7.729562 6.740151 7.017781 8.260537 8.424885 7.976528 INCHIKEY:NRSOKLBABRGMGJ-UHFFFAOYSA-N C 10H 16N 2O 6 260.1 8.71 0.09791567 6.alpha.-Mannobiose_RT6 7.567026 5.470493 9.070695 8.768846 8.648417 8.755128 8.614805 8.521654 INCHIKEY:AYRXSINWFIIFAE-JGLDSSSWSA-N C 12H 22O 11 342.1 17.48 0.3420906 PA(20:3(8Z,11Z,14Z)/0:0) 7.511881 8.075037 7.72 7.211759 INCHIKEY:LZSKMXWVALYCLG-CSLWLMPESA-N C 23H 41O 7P 460.3 4.81 1.03E-06 Galactinol_RT5 8.631647 8.888399 6.252394 7.627331 7.757882 6.49309 7.682558 INCHIKEY:VCWMRQDBPZKXKG-DXNLKLAMSA-N C 12H 22O 11 342.1 16.88 0.37510517 Kiwiionoside_RT1 7.727074 6.984961 INCHIKEY:SGUOENJPMRQEMJ-AATRIKPKNA-N C 19H 34O 9 406.2 1.79 0.5141258 Glycerol tripropanoate_RT8 8.80306 8.957878 INCHIKEY:YZWRNSARCRTXDS-UHFFFAOYSA-N C 12H 20O 6 260.1 20.78 0.5509547 Hydroxytyrosol 1-O-glucoside_RT1 7.746243 8.017866 6.89662 7.713153 6.122968 7.149821 7.401799 7.030837 INCHIKEY:PQQITYGQJLPDFC-UHFFFAOYNA-N C 14H 20O 8 316.1 3.08 0.014125795 Pheophorbide a_RT2 7.439633 INCHIKEY:NSFSLUUZQIAOOX-QEWKCGBTSA-N C 35H 36N 4O 5 592.3 2.69 0.46627465 24-Nor-5beta-chol-22-ene-3alpha,7beta-diol_RT2 8.283891 INCHIKEY:ZIEYYQLAVAIGCP-KHLWDBHXSA-N C 23H 38O 2 346.3 4.93 0.46627465 Butyl (S)-3-hydroxybutyrate glucoside_RT1 7.889549 6.126153 7.654391 8.992695 8.898396 8.633629 6.255926 6.664371 8.290197 8.707872 8.707266 6.103559 8.726739 8.865544 INCHIKEY:YUPCLHHTUNDMAN-UHFFFAOYNA-N C 14H 26O 8 322.2 2.32 0.672033 Isoxanthopterin_RT1 7.812108 INCHIKEY:GLKCOBIIZKYKFN-UHFFFAOYSA-N C 6H 5N 5O 2 179 1.4 0.46627465 Metenamine_RT1 9.314827 9.403457 9.44095 9.218953 9.401314 9.270041 9.594993 9.31144 9.231716 9.038301 9.067156 9.442869 9.334672 9.052933 9.021495 8.832931 9.247292 9.320192 9.944153 9.264233 9.262141 9.084771 INCHIKEY:VKYKSIONXSXAKP-UHFFFAOYSA-N C 6H 12N 4 140.1 1.66 0.49396846 PA(16:0/0:0)_RT1 7.886313 6.618403 7.537261 7.28762 6.628267 6.442987 6.789993 7.653131 7.947512 7.752452 INCHIKEY:YNDYKPRNFWPPFU-GOSISDBHSA-N C 19H 39O 7P 410.2 5.73 0.30763853 Epimesquitol-4alpha-ol 7.203662 8.547032 8.472421 5.562011 7.562953 5.912537 7.937584 7.240694 5.059272 7.994895 8.511051 8.603537 INCHIKEY:JEUXGAUBSWADEA-MRVWCRGKSA-N C 15H 14O 7 306.1 7.56 5.37E-05 Cluster of Polyethylene, oxidized_RT2 8.565609 8.772157 7.723376 8.48482 8.446763 8.112533 9.801305 INCHIKEY:AZUZXOSWBOBCJY-UHFFFAOYNA-N C 12H 20O 5 244.1 2.03 0.06431922 Cluster of Epijasminoside A_RT2 7.690439 8.329263 7.912487 7.913908 7.035992 6.774349 6.526306 7.508503 6.738458 6.825241 6.9165 INCHIKEY:FOONTNRMWNJWCL-UHFFFAOYNA-N C 16H 26O 7 330.2 5.72 0.18528849 Cluster of Palatinose Monohydrate_RT2 7.634019 6.552545 7.742578 7.984251 8.754206 8.86542 5.997504 8.875562 INCHIKEY:PVXPPJIGRGXGCY-TZLCEDOOSA-N C 12H 22O 11 342.1 10.34 0.66050816 Isolimocitrol 3-glucoside_RT1 8.192722 7.479383 7.675527 8.031626 6.37955 INCHIKEY:AMJOONKCBORCKA-RYUWUWGTSA-N C 24H 26O 14 538.1 2.74 4.42E-04 formyl 14-methyl-8E-hexadecenoate_RT2 6.28953 7.032631 7.487796 7.040859 6.814064 6.780696 6.53145 7.481422 6.559216 6.850779 6.177721 7.024844 6.972643 6.371217 INCHIKEY:KXKSZSXMFYJWFU-FNORWQNLSA-N C 18H 34O 2 282.3 20.93 0.16102354 gamma-Taraxasterone 7.274984 7.729221 7.785122 7.676241 7.060242 7.064778 6.422812 6.932686 7.179213 7.340332 6.64916 7.052066 INCHIKEY:CJRZLPSJKBMUPM-UHFFFAOYNA-N C 30H 48O 424.4 1.54 1.43E-06 3-methyl-pentadecanoic acid 6.271255 6.676296 6.431972 6.764459 7.798353 8.867044 6.864582 8.400244 8.616944 8.22787 8.787357 6.519682 7.036141 9.08172 8.41633 8.42261 8.523407 6.391378 7.009583 6.38978 7.61283 7.351871 8.803746 INCHIKEY:RCLBZEBFPBWRIH-UHFFFAOYSA-N C 16H 32O 2 256.2 1.35 0.041806728 Ethyl (S)-3-hydroxybutyrate glucoside_RT2 8.904271 7.822196 7.746654 7.784198 7.373598 7.667471 7.55488 7.247119 7.931947 7.936541 7.508508 INCHIKEY:HEBPYQNXDMDRKR-UHFFFAOYNA-N C 12H 22O 8 294.1 7.95 4.78E-04 (1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside_RT1 6.296931 9.044217 9.011694 9.220521 6.535848 8.698 9.335654 9.082097 8.878705 8.906294 8.588828 9.121426 9.023379 8.527534 9.105071 8.654232 6.559476 6.513763 9.395474 INCHIKEY:XCEFCWBOZHJCAP-UHFFFAOYNA-N C 16H 28O 8 348.2 3.75 0.53896534 Cluster of NCGC00180160-02!2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol_RT1 5.962708 7.272084 8.75607 8.621417 8.643337 6.30014 8.616964 8.208503 8.163462 5.643244 8.045315 8.077618 7.853101 6.812722 6.999175 8.403861 7.96596 7.956182 INCHIKEY:BUKNGVJDVSRYIT-UHFFFAOYSA-N C 19H 28O 12 448.2 1.55 1.78E-06 Isobutrin 7.17841 7.635627 7.000536 6.365026 7.472544 7.775988 6.598542 6.714252 5.73536 8.270915 7.79319 7.127375 INCHIKEY:XOTWNDIAAITUKR-ORCRQEGFSA-N C 27H 32O 15 596.2 8.1 1.58E-06 Glycerol tripropanoate_RT10 8.753759 INCHIKEY:YZWRNSARCRTXDS-UHFFFAOYSA-N C 12H 20O 6 260.1 22.87 0.46627465 Tyr-Ala-Lys_RT6 8.548565 8.408309 INCHIKEY:ZWZOCUWOXSDYFZ-UHFFFAOYSA-N C 18H 28N 4O 5 380.2 23.02 0.55206317 Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate_RT3 5.766143 6.103794 6.491599 6.00702 7.16594 6.802211 8.989018 6.651311 7.519817 7.466062 9.612841 6.742133 5.919848 6.993857 6.901559 INCHIKEY:IVWJMPAYYVHQPT-TWGQIWQCNA-N C 16H 26O 8 346.2 7.94 0.002764859 Lentialexin_RT5 9.57021 9.966079 9.564323 INCHIKEY:AGWFAJXETXIOEE-UHFFFAOYSA-N C 8H 8O 120.1 26.55 0.6123337 SQDG 31:1 6.183733 7.790963 7.634613 7.274506 6.495246 7.898103 7.943516 INCHIKEY:VKVFXRLKWGIZNH-JEPNIMHTSA-N C 40H 74O 12S 778.5 1.7 2.49E-06 Isomugineic acid_RT1 7.617797 7.806066 7.770687 8.181965 8.608324 7.101894 7.875419 7.989692 7.521565 7.81984 7.194509 7.403672 6.968484 7.290322 INCHIKEY:GJRGEVKCJPPZIT-UHFFFAOYNA-N C 12H 20N 2O 8 320.1 8.61 2.02E-04 Alpha-dihydroartemisinin_RT1 5.759249 6.663908 7.397866 7.746152 7.767617 7.460427 7.750501 7.491346 7.495645 6.774748 7.832632 6.711035 7.344858 7.491675 6.428176 INCHIKEY:BJDCWCLMFKKGEE-KXTPALSWSA-N C 15H 24O 5 284.2 2.07 0.1439276 Phthalic anhydride_RT9 8.976559 9.430439 9.568901 INCHIKEY:LGRFSURHDFAFJT-UHFFFAOYSA-N C 8H 4O 3 148 20.91 0.6199699 Pentadecanedioic acid_RT1 7.476091 7.586016 INCHIKEY:BTZVDPWKGXMQFW-UHFFFAOYSA-N C 15H 28O 4 272.2 1.9 0.5542461 11Z,13Z-Octadecadienal 7.063737 7.062329 6.651587 6.019238 7.262118 7.368529 6.868777 6.435648 7.107301 6.933183 6.78819 INCHIKEY:YMRRHPHPVJAAPR-ISTTXYCBSA-N C 18H 32O 264.2 20.97 0.31342545 Glycerol tripropanoate_RT6 8.480389 8.31566 8.559488 8.951013 8.687357 8.648239 8.641849 8.744078 INCHIKEY:YZWRNSARCRTXDS-UHFFFAOYSA-N C 12H 20O 6 260.1 11.53 0.23058534 Valyl-Arginine 6.655882 7.763271 7.445312 8.240655 8.002639 7.901834 8.005866 7.232318 7.112001 7.742679 7.545643 INCHIKEY:IBIDRSSEHFLGSD-UHFFFAOYSA-N C 11H 23N 5O 3 273.2 8.59 0.002087756 Glu-Ala_RT1 8.058845 8.446609 7.200858 7.829793 7.799301 7.176155 7.811513 8.43436 8.166834 7.06587 6.593822 INCHIKEY:JZDHUJAFXGNDSB-WHFBIAKZSA-N C 8H 14N 2O 5 218.1 8.4 0.002212852 Ustiloxin D_RT2 6.440462 7.057384 7.708138 7.335051 6.934882 INCHIKEY:GDXLZSYACWZHOC-UHFFFAOYNA-N C 23H 34N 4O 8 494.2 6.37 0.006864299 4,4'-Thiodiphenol_RT3 8.526223 7.984498 8.633723 INCHIKEY:VWGKEVWFBOUAND-UHFFFAOYSA-N C 12H 10O 2S 218 5.99 0.61670935 Procyanidin C1_RT3 7.94347 INCHIKEY:MOJZMWJRUKIQGL-CGFIDGTHSA-N C 45H 38O 18 866.2 20.93 0.46627465 5-Heptenoic acid, 7-[(1R,4S,5S,6R)-6-[(1E,,3S,5Z)-3-hydroxy-1,5-octadien-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl]-, (5Z)-_RT2 9.709653 INCHIKEY:XXHSKVZXPIQTFH-QMKAFUJPSA-N C 21H 32O 4 348.2 8.13 0.46627465 Isopropyl nonanoate 7.131435 6.978675 7.392505 6.969357 7.156117 7.284956 7.378076 9.512395 7.276877 9.720963 7.478259 7.495845 7.384096 9.753147 9.454049 9.354229 9.398279 7.343213 7.322106 7.383741 6.797146 6.871066 7.720243 INCHIKEY:DVFZGWDMFKTMFQ-UHFFFAOYSA-N C 12H 24O 2 200.2 1.51 0.034975264 MG 16:1_RT3 6.649001 7.158899 7.126899 6.91392 7.457807 6.906639 6.863478 INCHIKEY:OWGMAJRKMYGYBQ-FFNPTXNNNA-N C 19H 36O 4 328.3 5.63 0.5081147 Kaempferol 3-beta-(6''-sulfatoglucoside) 6.945824 8.089703 8.309184 7.588323 7.805341 7.43243 6.522942 7.817369 7.994464 8.285369 8.188359 INCHIKEY:WYHOAUOZPBCWPP-ZVIPYZFUSA-N C 21H 20O 14S 528.1 8.15 0.003224248 Lauryl sulfate_RT1 7.25702 8.174244 7.879055 7.63719 8.87734 8.212085 7.902024 7.413829 7.026011 7.914254 7.764513 8.056462 7.935364 7.798759 7.72515 7.996525 7.953499 7.801458 7.465405 7.554964 7.776567 7.816152 7.51921 7.973498 INCHIKEY:MOTZDAYCYVMXPC-UHFFFAOYSA-N C 12H 26O 4S 266.2 1.09 0.25440612 Acetylisoniazid_RT2 9.467078 INCHIKEY:CVBGNAKQQUWBQV-UHFFFAOYSA-N C 8H 9N 3O 2 179.1 5.64 0.46627465 2-Carboxy-5,7-dimethyl-4-octanolide_RT7 8.936546 8.373145 8.722584 INCHIKEY:FEFSWWMYJINUMK-UHFFFAOYNA-N C 11H 18O 4 214.1 12.24 0.2987864 4-Coumaroylputrescine_RT1 8.284005 7.837467 8.584632 INCHIKEY:CJHDBEPXEKGBDW-YVMONPNESA-N C 13H 18N 2O 2 234.1 8.49 6.50E-05 7alpha,12alpha-Dihydroxy-5beta-chol-2-en-24-oic Acid_RT7 9.800132 INCHIKEY:KHTQKVWLBDPPPW-QLEQUTGBSA-N C 24H 38O 4 390.3 16.05 0.46627465 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid_RT2 9.260764 9.389032 9.410477 9.585381 8.708334 9.50848 8.556937 8.137721 8.695121 8.117727 9.7471 8.389052 9.433685 9.635939 8.323408 7.94523 INCHIKEY:ZHNHBUOFMLNZNN-UHFFFAOYNA-N C 11H 18O 4 214.1 2.1 0.06776871 Tributylamine_RT2 9.472917 INCHIKEY:IMFACGCPASFAPR-UHFFFAOYSA-N C 12H 27N 185.2 16.18 0.46627465 Prenyl arabinosyl-(1->6)-glucoside_RT2 6.405511 7.089003 6.447194 7.012182 7.2445 7.293733 7.335044 7.184813 7.460819 INCHIKEY:NYSQQJIJJJAWCE-UHFFFAOYNA-N C 16H 28O 10 380.2 6.27 0.3296276 Tributyrin_RT4 8.075323 8.289889 8.357984 8.280701 8.286453 7.749483 8.436102 6.156857 7.954746 5.537711 7.80907 8.149552 6.240058 INCHIKEY:UYXTWWCETRIEDR-UHFFFAOYSA-N C 15H 26O 6 302.2 21.32 0.07399225 1,5-Dibutyl methyl hydroxycitrate_RT3 5.782216 7.677788 7.857821 7.653165 7.468091 8.105105 7.939013 7.366775 7.617558 INCHIKEY:JRMBFEKUMNWOIE-UHFFFAOYSA-N C 15H 26O 8 334.2 21.29 0.30747947 Oxadiazon 6.881462 INCHIKEY:CHNUNORXWHYHNE-UHFFFAOYSA-N C 15H 18Cl 2N 2O 3 344.1 8.51 0.46627465 Glycerol tripropanoate_RT3 9.207041 8.866291 8.941005 8.611643 8.794949 9.159841 INCHIKEY:YZWRNSARCRTXDS-UHFFFAOYSA-N C 12H 20O 6 260.1 3.9 0.3294685 cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate_RT1 6.621948 6.246737 6.351476 7.040683 6.883585 6.900346 8.496923 7.123334 6.813509 6.931012 6.796617 6.408653 8.341053 6.958304 6.919832 7.086091 6.903666 6.132626 5.982779 7.027384 7.239872 INCHIKEY:GSIXJEIRJVOUFB-UHFFFAOYSA-N C 9H 16O 4 188.1 1.55 0.8049814 Ophthalmic acid 6.132393 6.995834 7.156847 7.640947 7.48553 7.815762 7.722079 6.846378 7.06295 INCHIKEY:JCMUOFQHZLPHQP-BQBZGAKWSA-N C 11H 19N 3O 6 289.1 7.8 0.05155054 Neotussilagine_RT5 7.806857 INCHIKEY:LADVYSUMGRTFSZ-UHFFFAOYNA-N C 10H 17NO 3 199.1 4.94 0.46627465 Glycerylphosphorylethanolamine 7.226121 7.585839 7.72491 7.990129 8.036995 7.86033 7.974175 7.917369 7.95876 8.167943 7.994104 8.108538 INCHIKEY:FRMZOWIQVCBEAC-UHFFFAOYSA-N C 5H 14NO 6P 215.1 9.25 2.28E-11 Cluster of 5-Hydroxy-6,7,8,4'-tetramethoxyflavanone_RT1 9.22396 9.2136 9.226637 8.665936 7.275447 7.512586 9.562009 8.819968 9.651264 6.609123 6.097203 6.362615 9.246546 9.295744 8.619687 7.345269 10.0775 9.274384 9.721879 7.663109 7.454831 8.367127 INCHIKEY:SGWLCEXRWADMOA-UHFFFAOYSA-N C 19H 20O 7 360.1 7.99 8.79E-07 2-Hydroxydecanedioic acid_RT1 6.833528 6.512348 6.810272 7.281888 7.1531 6.587625 7.178438 8.46776 7.333517 6.967821 7.112557 7.008286 6.929801 8.420609 7.133424 7.099012 7.213327 7.205739 6.731518 6.631331 6.607893 7.350579 7.444294 INCHIKEY:LPIOYESQKJFWPQ-UHFFFAOYSA-N C 10H 18O 5 218.1 1.54 0.67230755 Valyl-Asparagine 6.838369 7.211961 6.932669 8.110858 5.878412 7.43741 7.462508 6.135826 6.989942 7.407201 6.825738 INCHIKEY:WITCOKQIPFWQQD-UHFFFAOYSA-N C 9H 17N 3O 4 231.1 7.6 0.00431814 2,4-Dimethyl-1,3-dithiolane-2-carboxaldehyde O-(methylcarbamoyl)oxime 6.246526 7.606936 7.301178 7.30802 6.048835 7.840243 7.602361 INCHIKEY:GHFMMRFMDHDOBP-BJMVGYQFSA-N C 8H 14N 2O 2S 2 234 17.26 0.07245898 Cluster of Glucopyranosylmoranoline_RT2 7.249322 7.359408 7.677659 7.647929 7.290171 8.109404 8.082571 8.492639 7.650737 7.559902 9.52268 9.552226 8.524606 8.115793 7.899919 9.358288 9.388479 6.450072 6.391799 6.768368 INCHIKEY:GNVIYGFSOIHFHK-NIKVEEOSSA-N C 12H 23NO 9 325.1 8.57 0.001453398 Dibutyl malate_RT2 7.192639 6.841008 6.954329 6.31859 6.052086 6.58459 6.850396 7.851603 6.882941 6.43554 6.69638 7.237353 7.033678 6.719237 6.802049 6.633086 7.195937 7.38664 6.839495 6.782829 7.09606 INCHIKEY:PDSCSYLDRHAHOX-UHFFFAOYNA-N C 12H 22O 5 246.1 1.53 0.18980567 Cluster of 1,5-Dibutyl methyl hydroxycitrate_RT2 8.995823 8.186362 9.249132 6.790926 9.376041 9.40094 8.471388 6.778453 8.969316 9.328856 9.13459 9.041437 9.281949 9.087967 8.864661 9.264503 9.135851 8.758906 8.975121 9.258331 6.53406 6.742483 9.233862 9.295734 INCHIKEY:JRMBFEKUMNWOIE-UHFFFAOYSA-N C 15H 26O 8 334.2 4.64 0.82985413 Trp(Dioxidation)-Lys_RT2 8.360674 INCHIKEY:POKFAXBAUBSXNN-UHFFFAOYSA-N C 17H 24N 4O 5 364.2 5.6 0.46627465 1,7-Dimethylguanosine_RT2 8.475682 7.884332 INCHIKEY:AISVAXNALHBFPC-IOSLPCCCSA-N C 12H 17N 5O 5 311.1 2.18 0.0791531 Vanillic acid_RT2 8.791577 8.887596 9.300459 8.944825 7.515137 7.499201 7.777408 9.146098 INCHIKEY:WKOLLVMJNQIZCI-UHFFFAOYSA-N C 8H 8O 4 168 2.54 0.009226871 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside_RT1 8.620704 8.692549 8.091335 8.458204 6.990983 6.124603 6.340571 8.619935 8.416342 8.448949 8.166006 8.641116 8.017613 6.050463 INCHIKEY:ZZFQYZCZBBRLTI-UHFFFAOYNA-N C 19H 32O 8 388.2 3.05 0.013329438 L-2-Amino-5-(methylthio)pentanoic acid_RT2 9.066591 INCHIKEY:SFSJZXMDTNDWIX-UHFFFAOYNA-N C 6H 13NO 2S 163.1 13.67 0.46627465 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene 8.300859 8.185819 7.174513 7.396941 8.844687 INCHIKEY:RRPFGKUHEMWGSW-RYNMLCPOSA-N C 13H 20 176.2 18.17 0.028581565 Cluster of (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one 7.687761 6.423889 7.078826 8.594491 INCHIKEY:PQDRXUSSKFWCFA-SOFGYWHQNA-N C 13H 22O 194.2 16.77 0.120187595 Phosphocholine_RT2 9.581907 9.645597 9.560616 9.364136 9.237833 9.152238 9.1012 9.342302 9.042218 9.63585 9.718809 9.481933 INCHIKEY:YHHSONZFOIEMCP-UHFFFAOYSA-N C 5H 14NO 4P 183.1 10.26 1.09E-10 4-Nitrobenzoic acid 8.083688 7.707322 6.963819 6.009706 6.778351 6.329906 6.821633 6.68871 6.991108 INCHIKEY:OTLNPYWUJOZPPA-UHFFFAOYSA-N C 7H 5NO 4 167 8.27 5.18E-04 Methyl 3-methyl-1-butenyl disulfide_RT1 7.430718 7.229434 8.115624 8.196043 8.218523 8.141986 8.248636 8.270401 7.288949 6.955579 INCHIKEY:NNYHMALQRVQTNK-SNAWJCMRSA-N C 6H 12S 2 148 5.96 0.04075323 Cluster of Dicyclohexyl disulfide_RT2 7.949097 8.326488 5.988662 8.398963 8.451597 6.831733 9.360662 8.242229 6.834717 6.850137 8.265396 6.425628 7.000917 6.86804 7.046081 8.983238 9.137778 8.354396 7.009764 7.226615 INCHIKEY:ODHAQPXNQDBHSH-UHFFFAOYSA-N C 12H 22S 2 230.1 1.78 0.46822345 D-Ribose 5-phosphate 7.716731 7.610528 7.594033 7.648689 4.856652 8.127959 8.027416 7.907215 5.916481 7.998506 7.943323 7.236323 7.690245 6.917632 INCHIKEY:FNZLKVNUWIIPSJ-UHNVWZDZSA-N C 5H 11O 8P 230 9.25 0.004710274 Selenium hexasulfide_RT1 7.160869 7.277106 9.151289 8.851964 8.802003 7.940281 9.196627 INCHIKEY:ZQRRBZZVXPVWRB-UHFFFAOYSA-N SSe 111.9 7.8 0.002875299 4-Aminobenzoic acid hydrazide_RT1 9.692677 8.485653 8.509878 8.362315 9.997165 8.366555 8.456885 8.251632 8.200809 INCHIKEY:WPBZMCGPFHZRHJ-UHFFFAOYSA-N C 7H 9N 3O 151.1 2 0.5582646 3-Methylbenzaldehyde_RT7 9.997595 10.05483 10.09153 9.693578 9.717714 INCHIKEY:OVWYEQOVUDKZNU-UHFFFAOYSA-N C 8H 8O 120.1 28.95 1.68E-06 Cluster of 5-ethyl-5-methyl-2,4-oxazolidinedione 7.622904 7.876996 7.81255 8.38 8.036259 8.318184 7.542294 7.898034 7.04965 8.013277 8.283997 8.177896 7.553068 7.255385 7.308942 8.060123 8.030933 8.077769 7.621683 6.992425 7.455701 8.181592 8.082403 7.988489 INCHIKEY:MGHNWMRNFGYJKE-UHFFFAOYNA-N C 6H 9NO 3 143.1 8.43 2.59E-04 NCGC00385847-01!1-(4-methoxyphenyl)propane-1,2-diol_RT2 8.380733 8.569042 8.630133 8.478778 8.917359 8.746208 8.801184 8.949373 9.06981 8.440666 9.17806 8.839414 8.757697 8.623606 9.22238 8.932155 6.905833 8.405486 8.758217 7.822834 8.482432 8.996162 INCHIKEY:MRDZSBVJWOXBRW-UHFFFAOYSA-N C 10H 14O 3 182.1 5.79 0.7059709 Umanopterin_RT2 8.500028 7.926227 INCHIKEY:BMQYVXCPAOLZOK-INEUFUBQSA-N C 9H 11N 5O 4 253.1 2.18 0.07609457 Caffeic acid 3-sulfate_RT2 8.723981 7.277925 INCHIKEY:VWQNTRNACRFUCQ-DUXPYHPUSA-N C 9H 8O 7S 260 8.66 0.20514429 Tryptophyl-Lysine_RT3 6.298562 7.760854 8.056429 7.21666 6.872084 6.608647 7.952603 6.907047 7.017527 7.092927 INCHIKEY:DZHDVYLBNKMLMB-UHFFFAOYSA-N C 17H 24N 4O 3 332.2 5.73 0.815932 PG(P-20:0/22:4(7Z,10Z,13Z,16Z)) 8.372696 8.007499 INCHIKEY:MCQSALBYUPCTCS-JKHRYGLTSA-N C 48H 87O 9P 838.6 10.27 0.534641 Quercetin 3-glucoside-3'-sulfate 7.51664 8.090138 7.967625 6.555964 7.92877 7.126809 8.09596 7.476759 7.218989 7.987998 7.834991 8.191565 INCHIKEY:YXZPJASIVFGNHX-XECXRPDISA-N C 21H 20O 15S 544.1 7.91 1.41E-06 O-adipoylcarnitine_RT3 8.282613 8.260794 8.432398 8.166446 6.496693 6.470032 7.098912 8.575413 7.022884 7.615575 6.136321 INCHIKEY:BSVHAXJKBCWVDA-UHFFFAOYSA-N C 13H 23NO 6 289.2 11.96 0.2827193 (24R)-1alpha,24-dihydroxy-22-oxavitamin D3 / (24R)-1alpha,24-dihydroxy-22-oxacholecalciferol_RT1 8.785142 8.856083 INCHIKEY:QBLPQGCPHVNTFS-KJWIQCNYSA-N C 26H 42O 4 418.3 16.59 0.556651 Phe-Asp-Lys_RT1 6.647045 8.580238 9.128113 8.942892 8.725023 8.121539 8.738274 8.848005 8.907115 INCHIKEY:WIVCOAKLPICYGY-UHFFFAOYSA-N C 19H 28N 4O 6 408.2 4.37 0.041613996 NCGC00381270-01!(5E)-4,7,8-trihydroxy-2-(2-hydroxypentyl)-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one_RT1 7.298602 7.216794 INCHIKEY:SGGHIPLOACRCAZ-UHFFFAOYSA-N C 16H 28O 6 316.2 1.82 0.55604017 Mono-n-octyl phthalate_RT7 9.690467 9.909613 INCHIKEY:PKIYFBICNICNGJ-UHFFFAOYSA-N C 16H 22O 4 278.2 17.26 0.5458464 Cluster of 4-Heptenal diethyl acetal_RT3 8.928112 9.291369 8.996925 7.634315 8.266805 9.25313 9.276575 9.406467 8.834274 8.751292 8.897071 9.271168 9.4149 9.460777 8.751152 9.170556 9.254853 8.597404 8.920384 9.222058 9.432877 7.843938 7.765854 8.832594 INCHIKEY:OQOCQBJWOCRPQY-UHFFFAOYNA-N C 9H 14O 5 202.1 6.53 0.06331765 a-L-Arabinofuranosyl-(1->3)-b-D-xylopyranosyl-(1->4)-D-xylose 7.46735 7.486985 5.938282 7.507988 7.565257 7.747423 7.939031 7.679144 8.024424 7.897604 6.191056 7.195403 8.068521 8.404249 8.521542 INCHIKEY:FUDXMJHOJWYSEJ-UHFFFAOYNA-N C 15H 26O 13 414.1 8.96 9.30E-05 Heptyl acetate_RT1 9.482145 9.221424 10.17731 9.380145 7.864099 9.817729 10.11168 9.968127 9.748091 9.211027 9.30727 10.18646 10.14398 10.02975 9.158527 7.728487 9.567705 10.13837 9.798237 6.922557 10.42616 9.3105 INCHIKEY:ZCZSIDMEHXZRLG-UHFFFAOYSA-N C 9H 18O 2 158.1 2.83 0.1437617 N-(1-Deoxy-1-fructosyl)glycine_RT6 8.130003 5.914564 INCHIKEY:UKKRCTOBKMVJGX-GCPSPYDWNA-N C 8H 15NO 7 237.1 9.73 0.4870356 Pimelylcarnitine_RT3 7.4189 8.022039 8.277135 7.924354 8.404293 7.410504 INCHIKEY:AUWRHMAICBSXMC-NSHDSACASA-N C 14H 25NO 6 303.2 11.83 0.7326238 Cluster of Myo-inositol-6-phosphate 8.501934 8.886029 8.82663 8.035361 7.36767 7.318257 8.927721 8.812153 7.671763 6.629817 6.415019 8.791559 9.0217 8.314574 8.665226 8.876053 9.016483 7.751536 7.906135 7.70921 INCHIKEY:INAPMGSXUVUWAF-WWHKVMGRSA-L C 6H 11O 9P 258 8.3 4.50E-08 2'-Hydroxy-2,4,5,5'-tetramethoxychalcone_RT4 9.065021 8.944639 8.462992 8.629032 8.535241 8.949501 7.829984 INCHIKEY:UJYJMZRALNAPMM-FNORWQNLSA-N C 19H 20O 6 344.1 8 0.010738041 Prenyl glucoside_RT6 8.748189 INCHIKEY:GQJQCKUJCHMTNF-UHFFFAOYNA-N C 11H 20O 6 248.1 14.38 0.46627465 2,3-di-0-hexanoyl-alpha-glucopyranose_RT3 5.763718 6.491415 7.971059 7.973385 INCHIKEY:SLOAWEZLWSROFF-UHFFFAOYSA-N C 18H 32O 8 376.2 8.62 0.6543232 3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one_RT4 7.853944 7.260728 6.838032 7.601841 7.171152 6.632755 8.083801 7.234672 7.492527 7.29702 7.857979 7.745186 INCHIKEY:PKLPQOJFHFGVBS-UHFFFAOYSA-N C 8H 8O 4 168 6.26 3.80E-05 Pimelylcarnitine_RT1 8.057538 7.806208 7.889398 8.088556 INCHIKEY:AUWRHMAICBSXMC-NSHDSACASA-N C 14H 25NO 6 303.2 1.73 0.7422524 1,2,3-Benzenetriol_RT2 7.64892 5.828218 6.298445 8.313109 7.675155 6.489484 6.009516 8.360173 7.983263 8.328268 7.329465 INCHIKEY:WQGWDDDVZFFDIG-UHFFFAOYSA-N C 6H 6O 3 126 8.27 0.006951797 cyclohex-1-ene-1-carbonyl-CoA 7.748927 7.862167 8.764166 8.538389 8.08774 7.58228 5.67506 8.047494 7.634316 7.625975 7.932979 6.876727 8.30127 8.500303 7.277972 7.408723 7.763744 INCHIKEY:YTTZSBMCHSFQSJ-TYHXJLICSA-N C 28H 44N 7O 17P 3S 875.2 9.03 0.38702026 Neryl glucoside_RT3 7.298294 INCHIKEY:RMMXLHZEVYNSJO-XFFZJAGNNA-N C 16H 28O 6 316.2 5.6 0.46627465 Distichonic acid B_RT2 8.666629 5.898611 INCHIKEY:MQDGZZFOZKWSKP-UHFFFAOYNA-N C 10H 18N 2O 8 294.1 9.31 0.48332724 S-aminomethyldihydrolipoamide_RT2 8.210407 7.978965 8.866867 INCHIKEY:KALYVIJGKPJBQV-UHFFFAOYSA-N C 9H 20N 2OS 2 236.1 2.35 0.58749604 Galabiose_RT3 8.078158 INCHIKEY:DKXNBNKWCZZMJT-ZYAMEUKBSA-N C 12H 22O 11 342.1 13.73 0.46627465 1-(beta-D-Glucopyranosyloxy)-3-octanone_RT10 8.517291 8.494816 INCHIKEY:LXYZKMJJLXYZTE-UHFFFAOYNA-N C 14H 26O 7 306.2 24.23 0.5585522 Cluster of Methylecgonine_RT1 8.010316 9.028433 8.620384 8.494574 8.422112 9.095057 8.928523 6.931908 6.418111 7.217799 8.831921 9.43198 6.819537 8.834774 8.748261 5.382127 6.468125 INCHIKEY:QIQNNBXHAYSQRY-ABIFROTESA-N C 10H 17NO 3 199.1 3.11 0.11019514 3-Pyridylamidoxime_RT3 9.721821 9.201595 9.394716 9.316401 9.34686 9.402166 10.12179 9.145484 9.412276 9.174671 9.249082 INCHIKEY:AQBMQGDKWIPBRF-UHFFFAOYSA-N C 6H 7N 3O 137.1 6.97 0.120745495 5.alpha.-Pregnane-3.alpha.,21-diol-11,20-dione_RT8 9.509316 INCHIKEY:XWYBFXIUISNTQG-VKMGZQQJSA-N C 21H 32O 4 348.2 20.1 0.46627465 Cluster of Acetyl-D-carnitine_RT1 7.95634 8.140498 7.967995 8.575737 9.148678 7.054851 7.790811 INCHIKEY:RDHQFKQIGNGIED-QMMMGPOBSA-N C 9H 17NO 4 203.1 1.97 0.004827622 Styrene glycol, glucuronide 7.072353 6.950503 7.307397 7.229024 6.796354 7.135531 6.678555 6.188305 7.284057 7.785349 7.3444 INCHIKEY:WCJLMQMDCDMCGG-UHFFFAOYSA-N C 14H 18O 8 314.1 7.43 2.48E-05 Erucamide_RT1 6.648215 7.677511 7.904319 7.857656 8.092587 8.169795 7.731353 6.400484 7.92719 6.9287 6.739317 7.751255 7.488081 7.522416 7.584291 7.626352 7.315855 7.69553 7.731307 7.899465 6.46156 7.496654 INCHIKEY:UAUDZVJPLUQNMU-KTKRTIGZSA-N C 22H 43NO 337.3 1.54 0.41615337 5-Ethyl-3-methyl-2E,4E,6E-nonatriene_RT2 8.339141 INCHIKEY:CCGOFOHHWSKWIK-GOZCNEPISA-N C 12H 20 164.2 4.45 0.46627465 3-hydroxyisovalerylcarnitine_RT6 8.82797 8.986859 9.052631 7.886819 8.472828 7.093761 8.89989 8.120429 6.054955 8.151868 8.409371 8.652838 9.146658 7.714339 8.279543 8.795522 8.825035 8.261599 7.90447 8.055951 INCHIKEY:IGLHHSKNBDXCEY-UHFFFAOYSA-N C 12H 23NO 5 261.2 22.04 0.006803507 (3S,6S)-3-Hydroxy-1,7-dioxaspiro[5.5]undecane_RT2 6.367193 7.057789 7.015659 7.369754 7.678549 6.69611 6.986885 9.174541 7.787122 7.549307 7.421564 7.276903 7.243806 9.141824 7.63384 9.401173 7.341961 7.039467 7.112875 6.807706 7.267333 7.585279 7.739997 INCHIKEY:PSXHJXYOZUWYQY-IUCAKERBSA-N C 9H 16O 3 172.1 5.8 0.30113968 8-Oxoguanine_RT1 6.258877 7.1523 6.968374 7.391885 7.149278 6.963259 8.088932 7.36665 7.311762 8.326299 8.278127 7.151805 7.97121 7.684695 5.968556 6.539422 7.791139 INCHIKEY:UBKVUFQGVWHZIR-UHFFFAOYSA-N C 5H 3N 5O 2 165 1.41 0.007937985 Deoxyeritadenine_RT7 7.866719 8.481816 8.042191 7.923425 7.990389 INCHIKEY:NWPWVFAEENVVJM-UHFFFAOYNA-N C 9H 11N 5O 3 237.1 28.53 0.065725066 Cluster of epi-4'-hydroxyjasmonic acid_RT1 7.907431 8.758043 8.207664 8.128232 8.264845 8.423047 7.909908 7.982426 7.691769 INCHIKEY:KLPBEXRQJBKPDM-VFERKYTESA-N C 12H 18O 4 226.1 1.76 0.097481236 3-Methoxycyclohexanecarboxylic acid_RT2 6.556024 6.837711 8.684937 7.120962 6.895651 6.714075 6.498549 7.992616 7.073328 7.005051 6.200912 6.509821 7.075732 INCHIKEY:KAWNRNMMEKTYGM-UHFFFAOYSA-N C 8H 14O 3 158.1 5.75 0.65163666 Decamethylcyclopentasiloxane_RT5 8.650902 INCHIKEY:XMSXQFUHVRWGNA-UHFFFAOYSA-N C 10H 30O 5Si 5 370.1 20.49 0.46627465 1-(beta-D-Glucopyranosyloxy)-3-octanone_RT1 9.100062 9.263212 6.304906 8.874192 9.468591 6.172769 8.791637 9.004392 8.783688 8.847226 9.320881 8.871222 8.593538 9.075457 8.764102 6.51576 8.171007 9.237819 8.131972 9.004891 INCHIKEY:LXYZKMJJLXYZTE-UHFFFAOYNA-N C 14H 26O 7 306.2 2.12 0.51853627 Leucyl-Arginine 7.419952 7.914633 7.709532 8.191469 8.033524 6.419333 7.975616 7.977911 7.541113 7.56998 7.935578 7.754352 INCHIKEY:SENJXOPIZNYLHU-UHFFFAOYSA-N C 12H 25N 5O 3 287.2 8.41 4.85E-06 3-[(2E)-2-(Nitromethylidene)hydrazinyl]benzoic acid_RT1 8.07348 7.892404 8.045316 8.207886 INCHIKEY:RASCTTJMDLLADA-WEVVVXLNSA-N C 8H 7N 3O 4 209 6.85 0.027547166 Cluster of Hydroxylated N-acetyl desmethyl frovatriptan 9.000238 7.710836 8.910068 9.220903 9.565356 8.680291 8.671665 8.504981 9.264696 8.859328 8.77345 INCHIKEY:CDCOGHQILPZANE-UHFFFAOYNA-N C 15H 19N 3O 3 289.1 8.42 0.020169474 NCGC00381422-01!2-dec-4-enyl-3-hydroxypentanedioic acid_RT2 7.328432 7.16915 INCHIKEY:XHJITGZAWUNULF-UHFFFAOYSA-N C 15H 26O 5 286.2 5.61 0.55060935 Gentisic acid_RT2 5.952774 8.465147 8.525863 7.876492 7.772393 6.549624 6.909838 8.077862 8.60349 8.765677 INCHIKEY:WXTMDXOMEHJXQO-UHFFFAOYSA-N C 7H 6O 4 154 7.39 8.20E-04 cis-3-Hexenyl b-primeveroside_RT2 7.648161 7.582672 7.820261 7.491618 7.528601 6.106539 5.097467 7.606258 7.784747 8.218523 INCHIKEY:NVTNXPADRDASMP-ARJAWSKDNA-N C 17H 30O 10 394.2 6.13 6.91E-05 6-Epi-7-isocucurbic acid glucoside_RT2 8.587496 8.48969 8.554158 8.583473 8.655725 8.710372 8.684319 6.500236 8.540656 8.467214 6.824842 6.781304 6.185769 8.448202 7.535606 6.541124 6.708103 8.622149 8.584535 8.638955 8.833179 6.0041 6.633504 INCHIKEY:GJZJZRWFRZFTEE-ONEGZZNKNA-N C 18H 30O 8 374.2 5.97 0.04715463 Dihydroartemisinin (DHA)_RT2 5.774635 8.162503 8.249924 8.417192 9.54466 8.442411 8.496588 8.242915 6.419245 8.343171 8.032139 8.337066 8.19399 8.259461 6.86845 6.031214 6.122491 INCHIKEY:BJDCWCLMFKKGEE-FDBXDEKWNA-N C 15H 24O 5 284.2 5.52 0.3033783 2,5-Dimethyl-4-ethoxy-3(2H)-furanone_RT4 8.633239 8.73931 INCHIKEY:AILFSZXBRNLVHY-UHFFFAOYNA-N C 8H 12O 3 156.1 23.52 0.55450743 Ala-Phe-Lys_RT1 8.49437 6.354186 8.503016 6.194739 6.007444 8.039397 6.254354 INCHIKEY:WEZNQZHACPSMEF-UHFFFAOYSA-N C 18H 28N 4O 4 364.2 2.79 0.41461378 7-Acetylbaccatin III 7.943627 8.081051 INCHIKEY:JYOYPBLJRSNZKR-UVDWMJHKSA-N C 33H 40O 12 628.3 7.09 0.015604636 Salidroside 6.887767 5.516665 5.601948 6.742337 6.866616 6.386308 6.072465 7.217534 6.159876 7.38494 7.637395 INCHIKEY:ILRCGYURZSFMEG-RKQHYHRCSA-N C 14H 20O 7 300.1 5.75 0.22462893 NCGC00380346-01!2-(7-hydroxyoctyl)pentanedioic acid_RT1 7.088145 7.06847 INCHIKEY:JJZBHTNQMXMCHH-UHFFFAOYSA-N C 13H 24O 5 260.2 1.79 0.5586097 3-butyrl propionic acid_RT1 6.588202 6.194164 6.775833 7.235179 7.037414 6.021194 7.113501 8.321194 7.180638 6.912894 7.056144 6.97175 6.813164 8.242107 7.055997 7.403708 7.074705 7.026098 6.67955 6.084678 6.590185 7.286674 7.43619 INCHIKEY:ACHSNZNVVUIPJX-UHFFFAOYSA-N C 7H 12O 3 144.1 1.54 0.65527016 (+/-)-N,N-Dimethyl menthyl succinamide_RT1 5.761418 8.758286 6.04562 8.937525 9.001143 8.996922 8.684808 9.300879 8.824667 8.393103 8.599467 9.037388 8.952361 6.767704 7.046693 6.934511 8.916702 9.122137 8.469589 6.017622 8.880493 INCHIKEY:ZPVCSXMAYSEYLT-UHFFFAOYNA-N C 12H 24 168.2 16.16 0.3251237 (R)-lipoic acid_RT2 7.893641 9.528622 8.669622 6.827706 7.218224 7.257448 7.007116 6.453034 8.618801 7.396445 7.536232 8.340763 8.868364 8.89923 INCHIKEY:AGBQKNBQESQNJD-UHFFFAOYNA-N C 8H 14O 2S 2 206 7.98 6.00E-07 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate)_RT1 7.324826 7.218022 6.985627 7.997707 7.824379 7.664354 7.860808 8.050214 7.922095 INCHIKEY:HFWSXNDMKGHKRD-VSVVGSIZNA-N C 24H 22O 11 486.1 1.55 3.19E-12 MLS001141057-01!1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide 6.744099 5.660091 INCHIKEY:TVISSERFJHLDBX-KSSFIOAISA-N C 21H 31FN 4O 3S 438.2 5.59 0.50326073 3,5-Dimethoxytoluene_RT8 8.391869 8.489148 INCHIKEY:RIZBLVRXRWHLFA-UHFFFAOYSA-N C 9H 12O 2 152.1 28.11 0.5550866 9S,12S,13S-trihydroxy-10E,15Z-octadecadienoic acid_RT3 6.36984 6.374166 6.398619 6.582118 7.032665 7.016646 7.577225 6.481038 6.511682 6.341189 INCHIKEY:MKYUCBXUUSZMQB-SZTSADAQSA-N C 18H 32O 5 328.2 5.95 2.38E-06 Glutaminyl-Isoleucine 7.157563 7.64498 7.395682 8.612308 6.808842 8.227142 7.947031 6.027047 7.328029 7.669797 7.50446 INCHIKEY:XITLYYAIPBBHPX-UHFFFAOYSA-N C 11H 21N 3O 4 259.2 6.46 0.003727938 3-hexynoic acid_RT3 8.017488 7.640195 7.875777 8.015238 7.813169 7.960829 INCHIKEY:JHBKYZNFFMIFDA-UHFFFAOYSA-N C 6H 8O 2 112.1 7.89 0.49835423 NCGC00380897-01!2-dec-9-enyl-3-hydroxypentanedioic acid_RT1 6.980342 6.281096 INCHIKEY:ZFABEUFWUOOQMI-UHFFFAOYSA-N C 15H 26O 5 286.2 1.8 0.5159058 Phthalic anhydride_RT4 9.212214 INCHIKEY:LGRFSURHDFAFJT-UHFFFAOYSA-N C 8H 4O 3 148 12.94 0.46627465 Valganciclovir 7.369782 7.244919 7.377154 INCHIKEY:WPVFJKSGQUFQAP-GKAPJAKFSA-N C 14H 22N 6O 5 354.2 5.37 0.13313074 Erythronic acid_RT3 8.654084 8.700682 8.815919 7.388758 7.659901 9.036668 8.799025 8.770041 9.3522 8.885276 8.956766 8.745492 8.92616 8.835825 9.632188 8.945055 9.06212 8.783669 8.890511 8.923551 9.055941 7.896052 7.87828 8.932425 INCHIKEY:JPIJQSOTBSSVTP-PWNYCUMCSA-N C 4H 8O 5 136 6.62 0.06478898 Polyethylene, oxidized_RT3 9.146657 INCHIKEY:AZUZXOSWBOBCJY-UHFFFAOYNA-N C 12H 20O 5 244.1 3.24 0.46627465 O-adipoylcarnitine_RT4 6.265563 7.870085 8.063519 8.005376 8.138036 8.311284 8.271556 7.573281 7.837214 INCHIKEY:BSVHAXJKBCWVDA-UHFFFAOYSA-N C 13H 23NO 6 289.2 21.5 0.30356786 Obidoxime dication_RT2 7.007473 7.182606 6.981629 6.818665 6.202699 7.993117 7.014802 7.102327 6.254355 7.076237 INCHIKEY:HIGRLDNHDGYWQJ-UHFFFAOYSA-P C 14H 16N 4O 3 288.1 5.72 0.13223346 Acipimox_RT1 8.385643 8.189222 8.209584 8.480296 8.369258 8.409213 8.170446 9.022673 9.173578 8.583367 9.01278 8.780465 8.434532 8.704279 9.390326 8.498304 8.767086 8.641402 8.673861 7.989233 7.83155 9.049492 8.309823 7.929942 INCHIKEY:DJQOOSBJCLSSEY-UHFFFAOYSA-N C 6H 6N 2O 3 154 8.88 0.26462966 1,7-Dimethylguanosine_RT3 8.70419 8.234089 INCHIKEY:AISVAXNALHBFPC-IOSLPCCCSA-N C 12H 17N 5O 5 311.1 2.74 0.058339495 1,9-Nonanedithiol_RT1 9.075297 8.391717 INCHIKEY:GJRCLMJHPWCJEI-UHFFFAOYSA-N C 9H 20S 2 192.1 1.96 0.5165858 5-Hydroxy-6-methoxycoumarin 7-glucoside_RT2 8.797411 7.19605 8.078438 7.191342 INCHIKEY:PIBSIXYTETZFRB-UHFFFAOYNA-N C 16H 18O 10 370.1 8.14 0.6214179 6-Chloro-2-pyridinecarboxamide_RT2 8.581479 8.4227 INCHIKEY:GIVBFKYXAXLZBT-UHFFFAOYSA-N C 6H 5ClN 2O 156 6.03 0.5506484 1-(beta-D-Glucopyranosyloxy)-3-octanone_RT5 9.012049 8.939532 INCHIKEY:LXYZKMJJLXYZTE-UHFFFAOYNA-N C 14H 26O 7 306.2 11.27 0.55656576 Cluster of L-galactono-1,4-lactone_RT3 7.095086 7.782842 6.944302 7.458079 8.043834 7.948203 7.96956 7.881868 8.089619 7.852674 7.33807 8.073356 7.823567 7.746829 INCHIKEY:SXZYCXMUPBBULW-NEEWWZBLSA-N C 6H 10O 6 178 9.93 1.24E-06 Picrocrocin_RT3 8.052587 8.309384 8.131169 8.227213 7.091045 8.20653 7.881269 6.322278 8.464218 8.21944 8.354424 8.332972 6.82036 8.140502 8.191649 8.178281 6.683879 6.362232 6.127542 INCHIKEY:WMHJCSAICLADIN-VKSCUUAMSA-N C 16H 26O 7 330.2 6.83 0.016307672 1,2-Dimethoxy-3-propylbenzene_RT10 7.115213 7.559391 7.620839 7.760214 8.020402 8.04456 7.381347 INCHIKEY:DPMSFTBHUBQBOL-UHFFFAOYSA-N C 11H 16O 2 180.1 21.94 0.5805208 Muramic acid_RT2 5.457821 6.078981 8.433281 5.601326 7.837593 8.383082 8.862709 8.758842 8.713024 7.883759 8.540028 9.115681 INCHIKEY:MSFSPUZXLOGKHJ-LEISLEKSSA-N C 9H 17NO 7 251.1 4.54 0.001288101 NCGC00380098-01!(2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol_RT2 6.869733 8.055436 7.141463 6.878716 6.718726 8.120611 6.914124 7.058168 6.18118 7.090642 INCHIKEY:LXZLWLTYJBHIOS-GUOHCIKTSA-N C 15H 28O 8 336.2 5.69 0.5785748 D-Histidine_RT3 9.26055 9.464493 9.178247 9.041836 INCHIKEY:HNDVDQJCIGZPNO-RXMQYKEDSA-N C 6H 9N 3O 2 155.1 13.15 0.092772126 Dibutyl malate_RT1 7.597758 INCHIKEY:PDSCSYLDRHAHOX-UHFFFAOYNA-N C 12H 22O 5 246.1 1.76 0.46627465 formyl tetradecanoate_RT3 8.216142 7.88138 INCHIKEY:ZAZKJZBWRNNLDS-UHFFFAOYSA-N C 15H 30O 2 242.2 20.72 0.5368466 6-Oxa-3,9-dithiaundecane-1,11-diol_RT4 7.828311 7.87355 7.815053 7.227959 8.045374 6.928493 7.070776 7.158025 7.33605 6.725667 7.469403 7.415921 7.12141 7.925333 7.261347 6.698229 6.829701 INCHIKEY:SYLONGMLAHNVOC-UHFFFAOYSA-N C 8H 18O 3S 2 226.1 9.77 0.01243067 Inosine 2'-phosphate 7.261516 7.451177 7.335427 6.688412 7.632607 7.430248 7.040174 6.682016 6.250733 7.798872 8.033527 7.152889 7.584038 7.826351 INCHIKEY:PGZVUSPTYXQADT-KQYNXXCUSA-N C 10H 13N 4O 8P 348 8.56 0.020787453 N-Carbamoylsarcosine_RT2 6.030556 6.858869 8.390599 6.434289 8.110242 8.016537 7.326726 INCHIKEY:SREKYKXYSQMOIB-UHFFFAOYSA-N C 4H 8N 2O 3 132.1 18.1 0.36234453 1H-Indazole-3-carboxamide, N-[1-(aminocarbonyl)-2,2-dimethylpropyl]-1-pentyl- 8.40766 8.378317 INCHIKEY:FWTARAXQGJRQKN-UHFFFAOYSA-N C 19H 28N 4O 2 344.2 1.88 0.5583831 Edetic Acid 6.862236 7.529843 6.751043 8.056392 7.634888 7.233528 5.906261 INCHIKEY:KCXVZYZYPLLWCC-UHFFFAOYSA-N C 10H 16N 2O 8 292.1 3.11 0.047764666 Ginkgolide C 5.992697 7.754961 7.172481 7.420291 7.984021 7.073286 INCHIKEY:AMOGMTLMADGEOQ-AEXCBEIUSA-N C 20H 24O 11 440.1 5.72 0.03491487 trans-p-Menthane-7,8-diol 8-glucoside_RT1 6.933546 6.071713 INCHIKEY:KMNHZNJPIOZBEM-UHFFFAOYNA-N C 16H 30O 7 334.2 5.59 0.50971556 2-Hydroxyfelbamate_RT6 8.144231 8.038764 INCHIKEY:VTXNIAJKDLEHGX-UHFFFAOYNA-N C 11H 14N 2O 5 254.1 17.41 0.554548 Furaneol 4-glucoside 7.668915 6.008258 5.927159 5.90667 7.299439 5.648456 INCHIKEY:ZCBCXLRKTUDKOP-UHFFFAOYNA-N C 12H 18O 8 290.1 9.44 0.67703855 1,4-Ipomeadiol_RT3 8.67079 8.972311 8.535025 8.987616 6.062455 9.018995 8.540799 9.227031 8.862079 7.681545 8.27932 9.385137 8.985542 8.475945 6.820333 8.639751 8.845809 8.984418 8.591595 9.145394 8.765064 INCHIKEY:AORCXYMSPVAQIZ-UHFFFAOYNA-N C 9H 14O 3 170.1 5.54 0.5275384 N-(4-Fluorobenzoyl)-5-amino-1H-indole_RT1 7.59005 7.923425 7.844275 7.250057 7.318409 8.25555 6.164587 INCHIKEY:RQJUZWRDCVBOMH-UHFFFAOYSA-N C 15H 11FN 2O 254.1 16.9 0.04244432 Corchorosol A 6.516105 6.78682 7.135031 6.212676 7.616962 5.539944 6.837123 6.077939 6.189026 7.158857 7.737183 INCHIKEY:KISYRRMFQYIIFQ-UHFFFAOYNA-N C 29H 44O 9 536.3 1.78 0.008572809 Valyl-Proline_RT2 7.19368 7.318417 7.473839 8.27738 7.311526 7.835154 7.515579 7.373909 7.549529 7.528561 INCHIKEY:GIAZPLMMQOERPN-UHFFFAOYSA-N C 10H 18N 2O 3 214.1 6.07 0.048809625 Emmotin A_RT8 9.584084 INCHIKEY:GRTATZFIZSZURL-GXTWGEPZSA-N C 16H 22O 4 278.2 18.4 0.46627465 1-(beta-D-Glucopyranosyloxy)-3-octanone_RT2 9.4978 8.533966 8.18507 INCHIKEY:LXYZKMJJLXYZTE-UHFFFAOYNA-N C 14H 26O 7 306.2 2.1 0.06727699 N-(1-Deoxy-1-fructosyl)methionine_RT1 8.255465 8.19827 8.191257 INCHIKEY:KEGDHFMPWJTRFP-JQEBHMFINA-N C 11H 21NO 7S 311.1 2.46 0.12743047 Dihydrouracil_RT1 8.215561 8.46658 8.099828 7.267275 7.828251 8.484168 6.968349 6.66847 7.515766 7.763315 7.704579 5.652425 6.419476 INCHIKEY:OIVLITBTBDPEFK-UHFFFAOYSA-N C 4H 6N 2O 2 114 3.02 0.01334939 Tryptophyl-Lysine_RT1 8.171429 8.145564 8.090969 6.307562 8.175076 8.184155 8.027502 6.581448 7.956701 6.731631 6.672619 7.867009 7.86279 7.81295 6.509474 7.851149 7.568147 INCHIKEY:DZHDVYLBNKMLMB-UHFFFAOYSA-N C 17H 24N 4O 3 332.2 1.65 8.51E-04 2-O-alpha-D-Galactopyranosyl-1-deoxynojirimycin_RT1 8.59966 8.441271 7.86909 7.707464 8.510789 8.723201 INCHIKEY:CQLSQWAVFSEMIE-UHFFFAOYNA-N C 12H 23NO 9 325.1 3.92 0.03151852 1,4-Ipomeadiol_RT5 8.238485 8.478976 8.645761 7.584432 8.55949 8.40053 8.557978 8.197749 7.953984 8.132128 8.349568 8.368384 8.718017 6.822311 7.859569 8.347782 8.482149 8.284514 8.110822 8.165606 INCHIKEY:AORCXYMSPVAQIZ-UHFFFAOYNA-N C 9H 14O 3 170.1 22.69 0.018019889 1-Octen-3-yl glucoside_RT2 7.778399 6.412922 6.187067 7.264187 6.522486 INCHIKEY:MPSRBJBPHXIOFN-UHFFFAOYNA-N C 14H 26O 6 290.2 5.63 0.6671834 p-Phenetidine_RT4 9.490655 INCHIKEY:IMPPGHMHELILKG-UHFFFAOYSA-N C 8H 11NO 137.1 23.55 0.46627465 5-O-Galloylhamamelofuranose_RT1 8.140447 6.220444 6.918549 6.320611 INCHIKEY:VGGLWNMXAJJMPA-UHFFFAOYNA-N C 13H 16O 10 332.1 6.62 0.26057723 7alpha-Hydroxy-12-oxo-5beta-cholan-24-oic Acid_RT6 9.56497 INCHIKEY:DXDVRSMVCCEPOO-WTBUVIQXSA-N C 24H 38O 4 390.3 15.27 0.46627465 IPC 18:0;2/20:0;0_RT1 7.65045 INCHIKEY:MGOSIQPUTOHGQS-IZABSHADSA-N C 44H 88NO 11P 837.6 8.33 0.46627465 Pentyl butanoate_RT2 8.887525 8.748602 INCHIKEY:CFNJLPHOBMVMNS-UHFFFAOYSA-N C 9H 18O 2 158.1 13.53 0.552163 1,8-Octanedithiol_RT3 9.917072 7.743168 INCHIKEY:PGTWZHXOSWQKCY-UHFFFAOYSA-N C 8H 18S 2 178.1 5.63 0.48737955 Trp(Dioxidation)-Lys_RT1 5.996356 6.825704 8.584836 9.052823 8.977446 8.775356 6.3512 8.106771 8.88525 8.864084 6.175069 8.801624 9.104601 INCHIKEY:POKFAXBAUBSXNN-UHFFFAOYSA-N C 17H 24N 4O 5 364.2 4.51 0.16867241 Asparaginyl-Glutamate_RT3 6.188585 5.92037 7.753691 6.846607 7.089008 7.806078 7.762321 5.917507 7.228679 INCHIKEY:IIFDPDVJAHQFSR-UHFFFAOYSA-M C 9H 14N 3O 6 260.1 6.84 0.002003965 Lentialexin_RT2 10.41226 INCHIKEY:AGWFAJXETXIOEE-UHFFFAOYSA-N C 8H 8O 120.1 2.73 0.46627465 Isoleucyl-Valine_RT4 7.948968 INCHIKEY:BCXBIONYYJCSDF-UHFFFAOYSA-N C 11H 22N 2O 3 230.2 5.91 0.46627465 Formiminoglutamic acid_RT2 8.429578 8.321743 8.319558 6.882929 6.038402 8.746351 8.379463 8.64839 6.989399 8.068663 8.011137 8.492684 8.272459 8.50315 6.686657 7.871725 8.05281 8.055244 8.475393 9.085049 8.249453 INCHIKEY:NRXIKWMTVXPVEF-BYPYZUCNSA-N C 6H 10N 2O 4 174.1 7.94 0.002334703 Glu-Thr-Arg_RT3 6.411536 6.813835 5.990678 6.456161 7.23202 6.954965 7.290783 6.407085 6.650222 7.503816 7.559838 7.682171 6.766966 6.6279 7.228172 6.889396 INCHIKEY:TWYSSILQABLLME-UHFFFAOYSA-N C 15H 28N 6O 7 404.2 7.95 2.76E-04 Leu-Ser-Lys_RT3 8.91282 9.411864 9.377901 INCHIKEY:AMSSKPUHBUQBOQ-UHFFFAOYSA-N C 15H 30N 4O 5 346.2 19.38 0.62421757 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate)_RT2 7.637453 8.805104 8.997753 8.744439 8.835064 9.175656 9.119497 9.052085 9.180479 9.342171 9.202229 INCHIKEY:HFWSXNDMKGHKRD-VSVVGSIZNA-N C 24H 22O 11 486.1 5.8 6.67E-08 Glutaminyl-Tryptophan_RT2 6.717028 7.940943 7.002563 6.697646 6.247787 7.850581 6.731707 6.874703 6.861798 INCHIKEY:ZQFAGNFSIZZYBA-UHFFFAOYSA-N C 16H 20N 4O 4 332.1 5.7 0.7480123 Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate_RT4 8.23178 8.501053 8.574502 7.530714 8.473969 8.450817 8.06436 5.903361 8.600658 7.213818 6.362556 6.434042 8.012507 8.13115 8.694742 6.868094 6.536592 6.241149 7.622941 8.168117 8.2738 7.717274 7.133219 7.532048 INCHIKEY:BHPXBBXWEPCSOK-RMKNXTFCSA-N C 15H 24O 7 316.2 20.95 0.009138318 4-Aminopyridine_RT2 8.850883 9.077397 8.12049 6.574051 8.691113 6.428327 8.550619 8.449666 8.643171 5.418272 7.937779 6.124872 INCHIKEY:NUKYPUAOHBNCPY-UHFFFAOYSA-N C 5H 6N 2 94.1 3.1 0.06585558 (S)-dihydrolipoic acid_RT4 6.050222 8.657718 7.635582 7.041359 8.856307 6.061417 8.626444 8.26688 8.462972 7.924685 8.529269 8.788574 8.740742 8.560761 8.605272 6.264007 9.083716 9.042712 8.841752 INCHIKEY:IZFHEQBZOYJLPK-ZETCQYMHSA-N C 8H 16O 2S 2 208.1 8.12 0.091295354 N6-(4-Methoxybenzoyl)adenosine_RT1 8.239532 INCHIKEY:YDVLBCYELIMFHS-OPWYMKIUSA-N C 18H 19N 5O 6 401.1 8.33 0.46627465 Aminophylline_RT1 7.655142 7.057556 INCHIKEY:FQPFAHBPWDRTLU-UHFFFAOYSA-N C 16H 24N 10O 4 420.2 1.8 0.5206259 De-O-methylsimmondsin 9.110053 8.742637 8.711698 8.085419 5.623307 8.215872 8.856416 7.383422 8.554222 8.622969 8.39625 9.265564 8.594561 8.110902 6.932073 INCHIKEY:SDYUFOBSNZFKRM-KXFIGUGUNA-N C 15H 23NO 9 361.1 8.17 8.53E-06 N-(1-Deoxy-1-fructosyl)methionine_RT4 7.307895 7.612726 7.217101 6.909234 7.117214 7.543418 7.738126 7.538335 INCHIKEY:KEGDHFMPWJTRFP-JQEBHMFINA-N C 11H 21NO 7S 311.1 7.85 3.26E-05 Leucyl-Threonine_RT2 6.714468 7.047401 7.430603 INCHIKEY:LRKCBIUDWAXNEG-UHFFFAOYSA-N C 10H 20N 2O 4 232.1 7.94 0.03135316 N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin_RT5 8.712514 INCHIKEY:HXMZQSGMNGTGGB-UHFFFAOYNA-N C 12H 21NO 8S 339.1 5.66 0.46627465 (6R)-vitamin D2 6,19-sulfur dioxide adduct / (6R)-ergocalciferol 6,19-sulfur dioxide adduct 7.682695 7.349973 8.007174 INCHIKEY:LYTLCKCMCADGOA-BXKIDZFASA-N C 28H 44O 3S 460.3 1.04 0.32952982 NCGC00384606-01![4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 10.64357 7.919019 10.90972 7.715915 7.879408 6.941097 8.080822 7.942842 7.707167 10.70764 10.8154 11.15405 INCHIKEY:QXRDTLAXUJONPD-QPJJXVBHSA-N C 17H 20O 9 368.1 8.02 5.55E-07 NCGC00380098-01!(2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol_RT1 6.194797 9.758756 6.396617 6.175814 7.474724 6.222908 6.510343 6.447649 6.414122 6.831776 INCHIKEY:LXZLWLTYJBHIOS-GUOHCIKTSA-N C 15H 28O 8 336.2 1.69 0.5881163 Isobutyl 2-furanpropionate_RT5 5.761672 7.423365 7.895786 7.705368 7.985933 6.863846 8.150342 5.641472 8.104725 7.372008 INCHIKEY:SVDPTFHRRNUNRS-UHFFFAOYSA-N C 11H 16O 3 196.1 22.25 0.23730297 1,5-Dibutyl methyl hydroxycitrate_RT4 8.695776 8.795493 INCHIKEY:JRMBFEKUMNWOIE-UHFFFAOYSA-N C 15H 26O 8 334.2 24.76 0.5549285 2,3-di-0-hexanoyl-alpha-glucopyranose_RT1 8.091781 6.135226 7.625219 6.119292 6.375967 INCHIKEY:SLOAWEZLWSROFF-UHFFFAOYSA-N C 18H 32O 8 376.2 1.64 0.6712284 (S)-p-Menth-1-ene-4,7-diol 4-glucoside_RT5 6.300489 7.357006 7.546934 6.742823 6.861514 6.803196 7.304293 6.187555 7.211761 5.943804 6.78402 INCHIKEY:WBDMFFSFFQSHFV-UHFFFAOYNA-N C 16H 28O 7 332.2 20.88 0.06134914 Phenylalanyl-Glutamate_RT2 7.602756 INCHIKEY:JXWLMUIXUXLIJR-UHFFFAOYSA-M C 14H 17N 2O 5 293.1 2.21 0.46627465 Cluster of Prenyl glucoside_RT4 5.998848 8.945315 6.83381 9.044237 8.978598 9.254642 7.221666 7.006485 6.924088 6.762434 6.579931 9.893093 7.05853 7.119626 6.501161 6.434818 6.650487 9.117451 7.090855 INCHIKEY:GQJQCKUJCHMTNF-UHFFFAOYNA-N C 11H 20O 6 248.1 5.74 0.86470515 Mono-n-octyl phthalate_RT6 9.970249 INCHIKEY:PKIYFBICNICNGJ-UHFFFAOYSA-N C 16H 22O 4 278.2 15.46 0.46627465 a-L-Arabinofuranosyl-(1->2)-[a-D-mannopyranosyl-(1->6)]-D-mannose 8.007068 7.005486 6.629425 6.774188 7.769462 5.585514 5.402787 6.528845 INCHIKEY:KXPJZDSXKZWJBT-UHFFFAOYNA-N C 17H 30O 15 474.2 9.52 0.556653 Furaneol acetate_RT2 6.873792 6.332789 7.119859 5.96137 8.374908 7.220503 7.059592 6.945445 6.904477 6.375675 8.47337 6.973934 7.242134 6.710084 6.485448 6.687547 6.052406 6.64551 INCHIKEY:VPKIUOQJQJVLRW-UHFFFAOYNA-N C 8H 10O 4 170.1 5.8 0.42527595 cis-4-Carboxymethylenebut-2-en-4-olide_RT1 5.791765 7.795553 7.227025 6.63081 7.624361 7.837363 5.956254 5.378365 INCHIKEY:AYFXPGXAZMFWNH-ONEGZZNKSA-N C 6H 4O 4 140 5.96 1.73E-05 cis,cis-Muconic acid_RT1 7.292878 6.680869 8.374206 8.038617 6.374746 7.157073 INCHIKEY:TXXHDPDFNKHHGW-CCAGOZQPSA-N C 6H 6O 4 142 1.7 0.041048825 Butanedioic acid, 2-(4,4-dimethyl-2-methylenepentyl)-, 4-(2,3-dihydroxypropyl) ester_RT2 8.543412 8.623354 8.978467 9.102928 8.501688 8.680146 8.793856 8.624038 8.281053 6.512734 8.560003 8.603231 6.769802 7.790913 INCHIKEY:PDBVROYGBMCLOY-UHFFFAOYSA-N C 15H 26O 6 302.2 4.97 0.9063618 Thr-Phe-Lys_RT2 7.486869 7.217191 INCHIKEY:VGYVVSQFSSKZRJ-UHFFFAOYSA-N C 19H 30N 4O 5 394.2 5.59 0.5418183 Cluster of Linalool 3,7-oxide beta-primeveroside_RT3 6.082349 7.052901 7.200016 8.379066 8.230996 6.57605 7.146817 7.411713 7.388089 7.419261 6.476913 6.540379 6.049401 6.870602 7.132425 INCHIKEY:UXVKRHYINVOVAM-UHFFFAOYNA-N C 21H 36O 11 464.2 5.66 0.003812509 5-oxo-7-octenoic acid_RT3 8.020619 8.049912 7.989713 7.833537 6.052842 8.289257 6.51794 8.419983 5.953779 6.915761 8.13916 6.4788 INCHIKEY:HWLHBDCASWFKNP-UHFFFAOYSA-N C 8H 12O 3 156.1 20.99 0.35959515 Rhamnazin 4'-glucoside_RT1 6.115198 7.168243 7.116326 6.88427 7.936711 6.929661 7.40826 INCHIKEY:AKZBYKZKKYYPIP-GYNWAYMCSA-N C 23H 24O 12 492.1 1.66 0.21647757 (-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside_RT1 7.731325 7.349279 INCHIKEY:QPYZJXJBZOQDGA-XGNCEZCHSA-N C 18H 30O 9 390.2 1.8 0.5334566 N-(1-Deoxy-1-fructosyl)serine_RT1 7.348792 8.040003 7.628373 7.983455 7.994052 INCHIKEY:KUVQLWYPNUQGDT-YUKLUKPDNA-N C 9H 17NO 8 267.1 1.82 0.09507612 Marmesin rhamnoside 6.072635 6.844884 7.903943 6.563023 INCHIKEY:HOSJGHRJSDQCPE-UHFFFAOYNA-N C 20H 24O 8 392.1 2.91 0.06927925 Glycerol 1-propanoate diacetate_RT2 6.751526 6.222934 7.190851 7.077124 7.332362 6.963614 6.822245 8.616498 7.522112 7.394836 7.164733 7.196979 6.990476 8.774973 7.30951 7.337915 7.075231 7.012509 7.071082 6.745017 6.774776 6.557379 7.388632 INCHIKEY:LVONJPHZHFUJEU-UHFFFAOYNA-N C 10H 16O 6 232.1 5.8 0.5018278 Flunarizine_RT1 7.875582 6.432651 6.179821 7.340764 6.110695 6.621482 INCHIKEY:SMANXXCATUTDDT-QPJJXVBHSA-N C 26H 26F 2N 2 404.2 1.62 0.61788 10-hydroxy-16-oxo-hexadecanoic acid_RT1 8.011296 8.107005 INCHIKEY:VGISDMZERQFDDQ-UHFFFAOYSA-N C 16H 30O 4 286.2 1.88 0.5551874 Prenyl apiosyl-(1->6)-glucoside_RT1 9.382091 6.658508 6.40752 9.40299 6.233425 6.597388 6.369468 INCHIKEY:IBDIFTBEAJHIPD-UHFFFAOYNA-N C 16H 28O 10 380.2 5.67 0.6743299 Pyrogallol-2-O-glucuronide_RT2 8.654175 8.660426 6.976981 9.194433 9.117956 8.792404 8.725324 7.863471 9.093353 8.904896 8.741971 9.03218 9.027409 8.584831 8.688817 8.258444 8.292876 7.747742 8.681773 8.46497 8.884568 8.568521 8.319613 INCHIKEY:SOHXEAWMMVSJFL-COGRHJPHSA-N C 12H 14O 9 302.1 8.93 0.74984574 Dicyclohexyl disulfide_RT8 8.6231 INCHIKEY:ODHAQPXNQDBHSH-UHFFFAOYSA-N C 12H 22S 2 230.1 22.87 0.46627465 Ethyl undecanoate_RT1 8.345332 INCHIKEY:IAFQYUQIAOWKSB-UHFFFAOYSA-N C 13H 26O 2 214.2 16.89 0.46627465 5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside_RT2 8.356853 7.231844 INCHIKEY:RIUMIKAUMHZQMP-AATRIKPKNA-N C 19H 32O 8 388.2 2 0.50226283 Garcinia lactone dibutyl ester_RT2 6.016791 6.745024 8.479586 7.122121 6.816592 6.54677 10.24384 6.867112 6.88428 6.865821 INCHIKEY:TYDSJOYVIREIOH-UHFFFAOYSA-N C 14H 22O 7 302.1 5.76 0.7348399 Aurasperone C_RT1 7.544685 7.438386 7.231031 7.865082 7.43448 7.747801 7.4113 7.708941 6.464318 INCHIKEY:BAIJEJFONPISHA-UHFFFAOYNA-N C 31H 28O 12 592.2 6.6 0.003014462 Phthalic anhydride_RT6 9.09312 9.433835 9.404165 INCHIKEY:LGRFSURHDFAFJT-UHFFFAOYSA-N C 8H 4O 3 148 17.31 0.6357435 2-Hydroxydecanedioic acid_RT4 6.722062 7.469904 6.648293 7.161815 6.212542 8.03118 6.135003 6.572623 INCHIKEY:LPIOYESQKJFWPQ-UHFFFAOYSA-N C 10H 18O 5 218.1 7.76 0.13041736 Dibutyl phthalate_RT9 10.20334 9.862567 INCHIKEY:DOIRQSBPFJWKBE-UHFFFAOYSA-N C 16H 22O 4 278.2 19.43 0.5364042 8-C-Methylquercetin 3-xyloside 6.927408 8.101465 5.840432 INCHIKEY:AQYUIVQHEYVIIK-FXSKXFPISA-N C 21H 20O 11 448.1 8.39 0.3818084 4-Formyl-3-(formylmethyl)-4-hexenoic acid_RT2 8.955542 INCHIKEY:DBMWDRVDXUPGBP-UQCOIBPSNA-N C 9H 12O 4 184.1 5.6 0.46627465 3,5-Dicaffeoyl-4-succinoylquinic acid 7.037757 6.925942 6.874568 6.340272 7.927202 8.126936 6.657894 7.480833 8.439437 7.196042 6.627102 INCHIKEY:DNZQDZDGNZZGCU-BQYBEJQRNA-N C 29H 28O 15 616.1 8.11 0.004145693 Silymonin 8.287435 8.002467 8.164568 8.446654 8.179477 8.015873 8.128041 8.071736 7.720705 8.622879 8.325972 7.779885 INCHIKEY:PGVCJDNRHYVFET-UHFFFAOYNA-N C 25H 24O 9 468.1 8.94 1.93E-05 6-Chloro-2-pyridinecarboxamide_RT1 7.726989 INCHIKEY:GIVBFKYXAXLZBT-UHFFFAOYSA-N C 6H 5ClN 2O 156 2.03 0.46627465 Piperazine, 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)-_RT1 7.820207 7.074774 INCHIKEY:NAUWTFJOPJWYOT-UHFFFAOYSA-N C 28H 32F 2N 2O 450.2 1.8 0.51399267 3-O-p-Coumaroylquinic acid_RT1 6.622091 7.983976 7.489974 7.428291 6.151427 INCHIKEY:BMRSEYFENKXDIS-QHAYPTCMSA-N C 16H 18O 8 338.1 4.15 0.001289762 Imolamine_RT2 6.361578 7.189836 6.713243 6.426748 7.812714 6.489898 6.554312 6.374182 INCHIKEY:MGSPDRWOUCPKNZ-UHFFFAOYSA-N C 14H 20N 4O 260.2 5.67 0.73626274 8-Bromoguanosine-cyclic-monophosphate 7.459924 6.052021 INCHIKEY:YUFCOOWNNHGGOD-RUVBSYQFSA-N C 10H 11BrN 5O 7P 423 7.85 0.49657035 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol_RT1 8.641251 8.591273 6.636256 7.994621 9.190141 6.381742 9.007173 6.586572 9.36916 6.210979 7.885299 8.481239 6.85013 8.956583 INCHIKEY:PHLKBLKTWMSFGF-UHFFFAOYNA-N C 8H 18OS 2 194.1 5.16 0.4533451 1,6-Anhydro-.beta.-D-glucose, permethyl-_RT1 6.903011 6.482205 6.962248 7.224951 7.082052 6.409278 7.01789 8.731071 7.287345 6.981864 7.017295 6.97597 6.810897 8.756661 7.063878 7.148378 7.22589 7.144928 6.695422 6.878366 6.641245 7.250569 7.40251 INCHIKEY:ZZSLTIGBKYUBSG-SYHAXYEDSA-N C 9H 16O 5 204.1 1.54 0.82149744 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol_RT2 8.638536 8.633425 8.682281 7.186186 7.727833 6.631601 8.655982 6.517273 6.733752 INCHIKEY:WAPGRPJEBCULTQ-UHFFFAOYSA-N C 13H 20O 5 256.1 5.66 0.26504743 Ethyl 2-hydroxyisovalerate_RT1 7.010972 6.502913 INCHIKEY:IZRVEUZYBVGCFC-UHFFFAOYSA-N C 7H 14O 3 146.1 1.82 0.52544844 Cluster of 2-Hydroxy-4-methylbenzaldehyde_RT3 7.773611 7.86665 8.120152 8.140572 7.947295 8.234765 7.851016 7.745645 7.693301 6.976788 8.138698 8.19925 8.291698 7.415996 7.941882 8.239238 8.179503 7.945165 INCHIKEY:JODRRPJMQDFCBJ-UHFFFAOYSA-N C 8H 8O 2 136.1 7.66 0.04651587 Vitexin 7-O-sulfate_RT1 6.543025 7.531754 7.72155 INCHIKEY:MXMSFDUOWABTRB-SZSUEBNWSA-N C 21H 20O 13S 512.1 3.14 0.014388597 5-Hydroxy-6-methoxyindole glucuronide_RT2 8.032693 INCHIKEY:MLRMPLSCFCMXGJ-DKBOKBLXSA-N C 15H 17NO 8 339.1 2.16 0.46627465 PC(18:2(9Z,12Z)/18:2(9Z,12Z))_RT3 7.211033 7.8416 7.575351 7.4957 6.650201 6.446301 6.687294 7.336565 7.027755 INCHIKEY:FVXDQWZBHIXIEJ-LNDKUQBDSA-N C 44H 80NO 8P 781.6 5.62 0.001531294 Berteroin_RT3 6.449247 6.15153 5.961961 8.095551 5.92797 8.671456 8.861985 6.250343 8.364358 8.659523 9.301863 6.329871 5.820785 7.48559 8.087799 INCHIKEY:HBVIMVJTUQNSEP-UHFFFAOYSA-N C 7H 13NS 2 175 2.86 0.030893477 Cluster of 1,5-Dibutyl methyl hydroxycitrate_RT1 8.108583 8.726284 8.620318 INCHIKEY:JRMBFEKUMNWOIE-UHFFFAOYSA-N C 15H 26O 8 334.2 1.72 0.61836874 5,7-Dihydroxy-6,8-di-C-methyl-3-methyoxflavone 7-galactosyl-(1->2)-rhamnoside 7.448721 6.942691 7.369416 8.195706 6.430191 7.83764 7.316202 7.320812 7.743706 INCHIKEY:KCIVSEHJPLOUCJ-MLBOOGIOSA-N C 30H 36O 14 620.2 4.9 0.06973859 DG 42:1_RT2 8.045779 7.893986 INCHIKEY:DSCILNRDAOLXET-NOKIMVEPNA-N C 45H 86O 5 706.6 11.03 0.5511874 Epicatechin 3-O-(4-methylgallate)_RT3 7.676672 7.846704 7.853574 7.393187 7.604209 6.607906 7.267217 6.806224 7.839755 7.124283 7.42279 INCHIKEY:BXDRTHBTGNNTEW-VSVVGSIZNA-N C 23H 20O 10 456.1 7.38 3.38E-04 6-Succinoaminopurine _RT3 7.757247 7.529449 8.688725 8.9498 8.810635 8.234853 9.031101 9.272255 INCHIKEY:PQBHLXAMWLYHTB-UHFFFAOYSA-N C 9H 9N 5O 3 235.1 4.37 0.002853465 hydroxyisovaleroyl carnitine_RT7 8.715006 INCHIKEY:DHRNMNHPSWBJEN-UHFFFAOYSA-N C 12H 23NO 5 261.2 21.51 0.46627465 Phenylalanyl-Arginine_RT1 8.015591 8.419212 9.237694 8.471816 9.201946 8.30005 8.266677 9.400723 8.01519 8.172684 8.273911 INCHIKEY:OZILORBBPKKGRI-UHFFFAOYSA-N C 15H 23N 5O 3 321.2 2.05 0.15474167 Gliovictin_120183 8.825901 7.282379 8.174148 7.108415 INCHIKEY:WXIJHVRXTHDGKV-HZPDHXFCSA-N C 16H 22N 2O 3S 2 354.1 10.22 0.40946516 TG 61:3 7.943236 8.362135 7.473536 8.155098 9.093775 INCHIKEY:ZDEUJQZZYGJAQJ-RVWONNPKNA-N C 54H 78O 6 822.6 10.44 0.05299043 3-methyl-tridecanoic acid_RT2 9.105118 INCHIKEY:JQEQRSJZNQFUBC-UHFFFAOYSA-N C 14H 28O 2 228.2 20.7 0.46627465 5(6)-Butyl-1,4-dioxan-2-one_RT2 6.666203 7.539617 7.026054 6.767775 6.543935 6.752214 6.809721 6.914956 INCHIKEY:STMQLPKECANUQX-UHFFFAOYSA-N C 16H 28O 6 316.2 5.72 0.37371084 Ethyl beta-D-glucopyranoside_RT3 8.811015 8.794618 8.791138 7.59724 7.676229 5.597139 8.712626 7.682867 8.489679 7.90199 7.867459 8.65537 8.003059 8.15012 7.996819 7.369603 7.672837 7.526478 INCHIKEY:WYUFTYLVLQZQNH-UHFFFAOYNA-N C 8H 16O 6 208.1 8.24 3.42E-07 Cluster of Coronene_RT4 8.052814 8.245049 6.930532 7.159664 INCHIKEY:VPUGDVKSAQVFFS-UHFFFAOYSA-N C 24H 12 300.1 8.49 0.023710405 Formononetin 7-(6''-malonylglucoside) 8.402172 8.450916 8.161236 8.171776 8.570574 8.746407 8.66222 8.713171 8.669611 8.785082 INCHIKEY:RDTAGQKYPGLCBK-UHFFFAOYNA-N C 25H 24O 12 516.1 5.39 2.46E-07 Zirconium(IV) bromide_RT3 10.24663 10.31303 9.046982 8.573014 10.43917 10.48849 9.096148 8.166034 7.530911 10.4823 8.375975 7.673437 10.50257 10.34648 9.322216 INCHIKEY:BXCXPMIAMBTWPU-UHFFFAOYSA-N C 16H 19F 3N 2O 4 360.1 8.83 0.3006508 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 8.044825 8.167186 7.720831 6.730845 7.880648 7.859471 7.427735 8.881439 6.151023 6.377368 6.553648 8.258387 8.059587 7.722124 7.413795 7.801227 7.728629 INCHIKEY:JDBYFCLHVYVXCX-UHFFFAOYNA-N C 11H 14O 5 226.1 1.82 2.03E-05 Dicyclohexyl disulfide_RT3 8.989394 9.023919 8.881998 9.132552 9.045076 9.330569 8.755262 8.395896 7.394579 8.177576 8.790709 6.760053 8.885812 9.595463 8.945414 8.874845 7.100097 6.374825 6.483725 9.152581 8.781778 8.861254 8.76226 INCHIKEY:ODHAQPXNQDBHSH-UHFFFAOYSA-N C 12H 22S 2 230.1 5.79 0.6287106 Aminofurantoin_RT5 8.689036 8.954097 8.9111 8.9149 8.569942 8.820543 8.872473 8.742164 8.415609 7.74366 8.649195 8.161365 8.691903 INCHIKEY:KLJOOBXQOIHZQM-XCVCLJGOSA-N C 8H 8N 4O 3 208.1 8.21 0.22620024 Cadusafos_RT3 7.876349 INCHIKEY:KXRPCFINVWWFHQ-UHFFFAOYSA-N C 10H 23O 2PS 2 270.1 8.45 0.46627465 Prolyl-Hydroxyproline_RT1 6.521393 6.944154 8.834059 6.780355 6.192579 6.73604 9.357245 8.84558 6.898901 INCHIKEY:ONPXCLZMBSJLSP-UHFFFAOYSA-N C 10H 16N 2O 4 228.1 2.69 0.014508609 Glycerol tripropanoate_RT4 9.165436 8.188857 9.142701 8.907623 9.539968 9.454269 6.910461 6.989979 9.484859 8.996828 8.363419 8.696032 9.241331 8.975193 9.686798 7.727602 7.732409 7.458607 8.920012 9.405222 9.288914 7.08508 7.884359 8.893587 INCHIKEY:YZWRNSARCRTXDS-UHFFFAOYSA-N C 12H 20O 6 260.1 5.85 0.027591253 Cluster of N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin_RT6 7.932858 7.868307 7.744745 7.722239 7.342052 10.3015 INCHIKEY:HXMZQSGMNGTGGB-UHFFFAOYNA-N C 12H 21NO 8S 339.1 7.83 0.5737597 Gamma-glutamyl-Arginine_RT3 8.698092 8.762863 8.792151 8.670808 7.122687 6.855529 6.597266 8.842628 9.638656 6.88865 6.870195 6.926931 HMDB:HMDB29143 C 11H 22N 6O 4 302.2 5.78 0.35900456 2-(4-Chlorophenyl)-3-methylbutyric acid, 1,1,1,3,3,3-hexafluoro-2-propyl ester 7.769593 6.684321 6.620735 7.125134 6.461227 INCHIKEY:VGUBDMVXKAMVES-UHFFFAOYSA-N C 14H 13ClF 6O 2 362.1 8.09 0.013851329 S-D-Lactoylglutathione_RT4 7.643456 7.989874 7.853281 7.528139 7.579348 7.869255 6.179741 6.263552 7.988378 8.088436 8.148579 INCHIKEY:DWPTUFGRYYIXHG-JYMNUSQCSA-N C 8H 13NO 6S 251 7.82 4.42E-04 2(R)-Hydroxyadipic acid_RT5 8.404188 7.904258 7.752396 8.493261 8.335192 8.06276 INCHIKEY:OTTXIFWBPRRYOG-SCSAIBSYSA-N C 6H 10O 5 162.1 9.83 0.21073203 (5S,6R)-2'-Deoxyuridine glycol_RT2 6.44858 7.001725 6.349026 8.045454 7.953976 7.967799 5.965388 7.980772 7.268498 INCHIKEY:ORRZKGUUIZYKRN-CAZBWKGRSA-N C 9H 14N 2O 7 262.1 8.75 2.91E-04 3,6,9,12,15-Pentaoxaheptacosan-1-ol, hydrogen sulfate 6.833988 7.176312 6.356115 7.707997 7.521978 7.507196 6.828915 6.900712 7.532359 7.907372 7.432066 7.222892 INCHIKEY:PGQXGWUGIBIDNM-UHFFFAOYSA-N C 22H 46O 9S 486.3 1.57 2.07E-07 5-Hydroxy-6-methoxyindole glucuronide_RT1 8.181844 9.024647 INCHIKEY:MLRMPLSCFCMXGJ-DKBOKBLXSA-N C 15H 17NO 8 339.1 1.57 0.5103662 1,N2-propanodeoxyguanosine_RT1 8.556994 8.575342 7.993783 7.585867 7.14697 8.236612 8.816222 INCHIKEY:HGYWFMCWAWUWRE-DJLDLDEBSA-N C 13H 17N 5O 4 307.1 4.27 0.018248003 1,5-Diferuloylquinic acid 5.821868 7.542968 7.143981 6.66413 7.87817 7.654057 7.036074 6.383011 INCHIKEY:YSOVEZGZSWEECD-HPMQQOSDSA-N C 27H 28O 12 544.2 8.61 0.02719694 dimethyl (E)-2-methylbut-2-enedioate_RT1 8.93424 8.587752 8.467235 9.664573 9.328395 9.281067 9.189341 9.244733 9.236072 9.989534 9.082275 9.240112 8.880657 8.614571 8.344915 INCHIKEY:WQEXBUQDXKPVHR-SNAWJCMRSA-N C 7H 10O 4 158.1 5.8 5.87E-04 2-(Ethoxymethyl)furan 7.205771 7.986661 8.001631 6.671947 7.827237 7.461437 INCHIKEY:BHGBNDNKYPEAAT-UHFFFAOYSA-N C 7H 10O 2 126.1 6.89 0.010356301 Bis(1-methylethyl) hexanedioate_RT1 6.646095 6.454397 6.808259 6.323424 6.398973 6.656058 6.926663 8.655384 7.205878 6.705745 6.97965 6.99091 6.985741 7.365534 7.085819 7.063577 6.223349 6.701214 6.867735 6.344293 6.281082 7.013001 7.199668 INCHIKEY:ZDQWESQEGGJUCH-UHFFFAOYSA-N C 12H 22O 4 230.2 1.54 0.21087568 Ala-Phe-Lys_RT2 8.06249 INCHIKEY:WEZNQZHACPSMEF-UHFFFAOYSA-N C 18H 28N 4O 4 364.2 5.6 0.46627465 Carbobenzyloxy-L-norleucyl-L-norleucine methyl ester 7.563358 7.352917 7.616026 7.198155 8.187151 8.035076 INCHIKEY:SUSGNFISMMGYFW-MSOLQXFVSA-N C 21H 32N 2O 5 392.2 1.41 6.60E-05 N-(1-Deoxy-1-fructosyl)methionine_RT3 8.67697 INCHIKEY:KEGDHFMPWJTRFP-JQEBHMFINA-N C 11H 21NO 7S 311.1 3.47 0.46627465 3-Methylcytosine _RT4 8.444384 INCHIKEY:KOLPWZCZXAMXKS-UHFFFAOYSA-N C 5H 7N 3O 125.1 7.36 0.46627465 Catechin_RT1 9.210043 9.478412 9.503941 9.428989 10.30518 9.351555 9.551228 9.546244 9.537526 9.449484 9.484001 INCHIKEY:PFTAWBLQPZVEMU-DZGCQCFKSA-N C 15H 14O 6 290.1 6.3 0.002138903 2,3-Methylene suberic acid_RT1 6.511837 8.999314 6.132344 7.338498 6.197313 6.108392 6.658168 INCHIKEY:CLAQTYSICSOFAV-UHFFFAOYSA-N C 10H 14O 4 198.1 1.59 0.38121992 Cluster of Diethyl L-glutamate_RT3 7.910583 8.322093 8.480919 8.227509 8.303761 7.795253 9.129543 7.721795 7.964258 7.971933 8.56221 7.361328 6.192063 7.961397 8.153728 INCHIKEY:HERPVHLYIHBEFW-ZETCQYMHSA-N C 9H 17NO 4 203.1 22.55 0.099890895 Aspartyl-Isoleucine_RT1 7.600205 7.583731 7.517726 8.299474 7.708538 5.716644 7.640365 7.778529 7.680207 7.448218 6.905003 INCHIKEY:BSWHERGFUNMWGS-UHFFFAOYSA-N C 10H 18N 2O 5 246.1 7.07 9.67E-04 MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 7.010743 7.230201 7.542921 7.522936 6.9917 7.433956 8.485466 7.379514 6.599724 7.459649 7.762656 7.513304 8.263293 7.991975 6.804458 7.549549 7.744329 7.611069 INCHIKEY:IXSYVBCFIGEECR-JLNKQSITSA-N C 23H 36O 4 376.3 1.41 0.027863014 MG(20:3(5Z,8Z,11Z)/0:0/0:0) 6.638421 7.480865 7.486149 8.050947 7.750569 7.377767 8.432509 7.547917 7.88055 8.541713 8.627749 7.494445 8.225049 7.975251 6.7913 6.96002 7.342866 7.067325 8.136194 INCHIKEY:NXOGCYSVLAIYAP-UXNAVHBBSA-N C 23H 40O 4 380.3 1.42 0.03586651 Pentadecanedioic acid_RT2 6.021735 7.482306 6.599058 7.625024 INCHIKEY:BTZVDPWKGXMQFW-UHFFFAOYSA-N C 15H 28O 4 272.2 5.73 0.13218676 Dihydrolipoate_RT3 8.017364 8.372516 8.37408 8.050346 7.865673 7.871942 8.249806 8.160847 8.272167 8.299703 8.364451 INCHIKEY:IZFHEQBZOYJLPK-UHFFFAOYSA-N C 8H 16O 2S 2 208.1 6.96 0.0164168 Glu-Phe-Lys_RT1 8.758558 7.061323 INCHIKEY:ZIYGTCDTJJCDDP-UHFFFAOYSA-N C 20H 30N 4O 6 422.2 1.8 0.49231064 Cluster of 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT1 9.731822 9.494905 9.471163 10.2938 10.38849 10.21855 9.831131 9.83885 8.400844 10.29006 10.21154 10.19139 9.715486 9.506541 8.64323 10.27945 10.16682 10.09313 9.842573 9.68914 10.04714 10.45341 10.46538 9.941005 INCHIKEY:BZWPYDSZGOMZNC-GQCTYLIANA-N C 21H 30O 12 474.2 8.81 0.013649621 NCGC00180397-02!4-(2,4-dihydroxy-3,5-dimethylbenzoyl)oxy-2-hydroxy-3,5-dimethylbenzoic acid 8.600276 8.992079 8.432399 8.229944 8.35813 7.952566 8.590298 8.78473 8.73636 8.971122 8.738008 8.702601 INCHIKEY:WKHWTIZYRUWECB-UHFFFAOYSA-N C 18H 18O 7 346.1 8.22 2.99E-09 Benzotriazole_RT1 8.211507 8.901219 8.011132 8.741685 6.642381 9.357923 8.649541 8.809642 8.687239 6.347169 9.604048 8.673123 8.661952 8.490472 8.652697 8.206215 INCHIKEY:QRUDEWIWKLJBPS-UHFFFAOYSA-N C 6H 5N 3 119 4.41 0.37433 5-Acetylamino-6-formylamino-3-methyluracil_RT3 9.181587 9.256313 8.254325 8.146454 9.343401 9.626036 9.455841 9.343099 8.634724 7.76746 9.407722 9.277248 9.518983 8.547678 8.495034 INCHIKEY:RDZNZFGKEVDNPK-UHFFFAOYSA-N C 8H 10N 4O 4 226.1 8.69 0.012059161 3-Oxochola-1,4,6-trien-24-oic Acid 7.352631 7.598794 7.783486 8.768448 8.559029 8.564073 9.145874 8.812762 8.6997 INCHIKEY:GFECBJJQSLNADT-IHMUCKAYSA-N C 24H 32O 3 368.2 1.44 9.06E-13 3,4-Furandicarboxylic acid_RT1 7.617517 7.745272 7.78999 8.103506 8.175179 7.111736 7.931773 8.486738 7.952071 7.679059 7.827252 6.835223 INCHIKEY:SYLAFCZSYRXBJF-UHFFFAOYSA-N C 6H 4O 5 156 7.53 5.75E-06 Bakuchalcone_RT5 7.647154 7.187692 5.998329 8.37827 7.658665 5.547333 8.396636 7.43077 7.714616 INCHIKEY:ZRPXWNBCRBPVHB-WEVVVXLNSA-N C 20H 20O 5 340.1 9.9 0.102173045 Blepharin_RT6 8.699196 8.855752 9.191769 8.975814 INCHIKEY:PYQSUTLVBSTCSK-UHFFFAOYNA-N C 14H 17NO 8 327.1 10.54 0.15499373 Dichotellate A_RT3 8.210661 INCHIKEY:OKHPUUNJBPCHEJ-CFDCDSIPSA-N C 26H 42O 4 418.3 19.68 0.46627465 1-Isothiocyanato-7-(methylthio)heptane_RT2 9.621784 INCHIKEY:LDIRGNDMTOGVRB-UHFFFAOYSA-N C 9H 17NS 2 203.1 5.43 0.46627465 n-Dodecylamine_RT3 8.678015 INCHIKEY:JRBPAEWTRLWTQC-UHFFFAOYSA-N C 12H 27N 185.2 17.46 0.46627465 N1-trans-Feruloylagmatine_RT8 8.83583 8.82799 9.027016 7.955255 8.626175 8.245496 8.903741 8.187292 8.685951 8.919542 8.333529 8.402451 8.030942 7.069903 7.533931 INCHIKEY:UBMDAKWARMURDL-FNORWQNLSA-N C 15H 22N 4O 3 306.2 21.94 0.008369689 Cluster of Jasmolone_RT3 6.664423 8.627823 9.173774 8.268903 8.921866 9.351014 6.654991 8.379905 6.643851 INCHIKEY:SVRKACAGHUZSGU-SNAWJCMRNA-N C 11H 16O 2 180.1 2.22 0.7544474 Cluster of Alizapride 5.814695 5.91983 6.602091 7.048942 6.334377 7.754943 7.150446 6.938959 7.911593 7.481117 6.232996 6.407012 6.384445 INCHIKEY:KSEYRUGYKHXGFW-UHFFFAOYSA-N C 16H 21N 5O 2 315.2 1.81 1.03E-04 HOMOGENTISATE_RT7 7.92375 INCHIKEY:IGMNYECMUMZDDF-UHFFFAOYSA-N C 8H 8O 4 168 14.52 0.46627465 Cluster of 12-hydroxyjasmonic acid 12-O-beta-D-glucoside_RT1 5.761094 6.896544 8.199498 6.225708 7.083313 5.895622 5.223469 8.04332 8.85931 8.094141 8.077971 8.570471 INCHIKEY:MUTMEENBPQXSKZ-XHNXTXELSA-N C 19H 30O 8 386.2 1.95 0.002672802 Pimelylcarnitine_RT2 8.239668 8.490564 8.602283 8.355816 8.888434 8.687993 8.389078 8.834581 7.729263 7.027493 8.737865 8.764825 8.463357 8.742232 6.123046 6.27873 8.262833 8.669653 8.790494 8.589999 6.521107 7.196721 INCHIKEY:AUWRHMAICBSXMC-NSHDSACASA-N C 14H 25NO 6 303.2 5.45 0.010957476 Cluster of Arginyl-Asparagine_RT3 8.979658 7.744445 9.030375 8.950568 9.194168 7.558525 8.74484 6.794197 6.541791 9.040886 8.751166 7.475743 6.742054 6.881052 9.060743 8.442702 6.911217 INCHIKEY:JSLGXODUIAFWCF-UHFFFAOYSA-N C 10H 20N 6O 4 288.2 5.73 0.5015967 PC(O-16:1(11Z)/2:0) 8.690894 6.944097 6.817746 7.399091 6.964108 6.391352 6.860529 7.117542 7.378357 5.378746 7.033153 7.680218 7.563058 INCHIKEY:ZOFBAJKPGIIQFN-RASRKNKNSA-N C 26H 52NO 7P 521.3 1.52 7.46E-07 Oxalosuccinic acid 8.121405 8.248516 8.224007 8.269856 8.369976 8.17073 8.602566 7.695745 8.651213 8.694333 8.599495 8.632618 8.675501 8.14563 8.613562 8.488244 8.508858 8.515068 8.396259 8.523711 8.488667 8.672491 8.249824 INCHIKEY:UFSCUAXLTRFIDC-UHFFFAOYSA-N C 6H 6O 7 190 12.42 0.14827436 6'-Apiosyllotaustralin_RT1 8.719604 6.662106 INCHIKEY:NUKMOAMTVXXKKG-UHFFFAOYNA-N C 16H 27NO 10 393.2 2.05 0.48840618 Benzoylecgonine-d3_RT1 6.63502 5.849631 6.661909 7.29143 7.14231 6.284553 7.050919 8.546493 7.284822 6.920327 7.136928 7.085508 6.912177 8.504085 7.22018 7.361268 7.254742 7.172574 6.466313 6.912004 6.589619 7.270438 7.420133 INCHIKEY:GVGYEFKIHJTNQZ-FIBGUPNXSA-N C 16H 19NO 4 292.2 1.54 0.52467155 Epitestosterone sulfate_RT4 7.161855 7.254745 7.551342 6.610796 5.994086 7.1457 7.60352 7.633744 INCHIKEY:WAQBISPOEAOCOG-FZPSTPAASA-N C 19H 28O 5S 368.2 6.3 2.53E-08 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol_RT1 8.485228 8.470674 8.620108 8.669007 8.173968 8.925089 8.401068 8.780655 8.730997 8.342501 6.825224 6.424099 6.541228 8.355371 8.595963 8.763063 8.537495 6.782767 7.232026 INCHIKEY:WAPGRPJEBCULTQ-UHFFFAOYSA-N C 13H 20O 5 256.1 3.26 0.20523761 Pongamoside A_RT1 6.563963 8.151017 7.889143 8.458327 8.17738 6.175038 7.943822 8.134415 8.202522 8.234694 8.021683 8.01483 INCHIKEY:DJCDSGSDGQRCIB-DFWZABSKSA-N C 23H 20O 9 440.1 6.05 1.12E-06 2-Acetamido-5-oxopentanoic acid_RT2 9.124186 7.632563 9.592682 9.110094 9.214868 9.50111 9.319736 9.235708 9.099958 9.014074 9.141363 8.96093 9.074345 9.312964 7.694923 9.080487 INCHIKEY:BCPSFKBPHHBDAI-LURJTMIESA-N C 7H 11NO 4 173.1 7.24 0.39418066 Cluster of (6RS)-22-oxo-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-oxo-23,24,25,26,27-pentanorcholecalciferol 6,19-sulfur dioxide adduct_RT2 8.002313 7.481339 8.644433 INCHIKEY:QPAPCSSCGKZVEI-RMZXUFQGSA-N C 22H 32O 4S 392.2 5.61 0.5887264 Pivaloylcarnitine_RT4 7.653566 6.916599 7.109315 8.028468 6.923226 7.599727 7.638642 7.462737 7.317787 INCHIKEY:YICAQFPUDACYGQ-UHFFFAOYSA-N C 12H 23NO 4 245.2 7.26 0.12280776 4-Deacetylneosolaniol 7.27036 7.603282 8.312144 9.316923 8.67871 8.629949 7.872235 8.969285 9.070971 INCHIKEY:FCLYQYOJLQDQNA-UHFFFAOYNA-N C 17H 24O 7 340.2 4.09 0.00146857 Ala-Phe-Lys_RT3 8.178536 7.981956 INCHIKEY:WEZNQZHACPSMEF-UHFFFAOYSA-N C 18H 28N 4O 4 364.2 23.83 0.54765844 6-Epi-7-isocucurbic acid glucoside_RT3 8.188612 INCHIKEY:GJZJZRWFRZFTEE-ONEGZZNKNA-N C 18H 30O 8 374.2 7.21 0.46627465 Corchoionol C 9-glucoside_RT3 8.157558 5.622138 8.674081 8.642013 7.948429 7.781691 8.922071 8.293023 8.106311 INCHIKEY:SWYRVCGNMNAFEK-AATRIKPKNA-N C 19H 30O 8 386.2 2.58 0.3374824 1,6-Anhydro-.beta.-D-glucose, permethyl-_RT2 7.899697 8.177553 8.518888 7.090582 7.743722 8.789987 7.064065 8.974748 7.645782 7.545574 7.399857 7.233946 7.141589 9.120229 7.543944 7.942993 7.387744 8.282068 8.880234 8.8304 6.659023 7.038249 7.448204 INCHIKEY:ZZSLTIGBKYUBSG-SYHAXYEDSA-N C 9H 16O 5 204.1 5.89 0.06674679 Lysyl-Tryptophan_RT2 5.960593 5.976495 6.178263 8.115719 6.6783 6.462805 6.60306 6.517173 6.508782 6.546625 6.203406 6.409894 6.739455 INCHIKEY:RVKIPWVMZANZLI-UHFFFAOYSA-N C 17H 24N 4O 3 332.2 1.54 0.33026037 Cluster of Nilutamide 7.30898 7.118159 7.200352 7.128707 7.006859 7.088292 6.953619 8.03972 8.146032 8.382701 8.067252 8.044834 7.313245 7.667938 8.557702 8.292647 7.86054 7.895307 7.587875 5.923568 6.437355 8.426243 7.021212 7.133592 INCHIKEY:XWXYUMMDTVBTOU-UHFFFAOYSA-N C 12H 10F 3N 3O 4 317.1 8.75 0.04260403 1,1'-Azobis(cyclohexanecarbonitrile)_RT2 7.51889 INCHIKEY:KYIKRXIYLAGAKQ-ISLYRVAYSA-N C 14H 20N 4 244.2 2.1 0.46627465 Dimethyl malonate_RT4 8.176477 7.975723 9.603834 8.34884 INCHIKEY:BEPAFCGSDWSTEL-UHFFFAOYSA-N C 5H 8O 4 132 8.57 0.5419148 Diethyl sebacate_RT2 7.800709 7.785689 INCHIKEY:ONKUXPIBXRRIDU-UHFFFAOYSA-N C 14H 26O 4 258.2 5.61 0.5586899 Cluster of O-propanoyl-D-carnitine 8.750477 8.489307 8.318711 9.335846 8.132743 8.397184 8.203345 9.208418 8.850407 8.832901 9.192896 9.532897 8.577393 8.938991 8.802076 9.351127 9.217029 7.47008 9.407715 8.733553 8.557353 7.578679 9.597074 8.789936 INCHIKEY:UFAHZIUFPNSHSL-QMMMGPOBSA-N C 10H 19NO 4 217.1 5.78 0.93538576 Ile-Leu-Arg 7.846756 8.061567 8.042341 7.777973 7.586324 7.791395 7.957669 8.477512 7.543464 7.836838 7.606312 7.591159 8.197352 8.272033 8.048932 7.770104 7.518167 7.798543 8.110044 8.469321 8.514869 7.850115 7.895157 8.098035 INCHIKEY:PKGGWLOLRLOPGK-UHFFFAOYSA-N C 18H 36N 6O 4 400.3 1.4 0.011798195 7beta-Hydroxy-12-oxo-5beta-cholan-24-oic Acid_RT12 8.203162 7.763099 7.722806 5.984092 6.145391 INCHIKEY:DXDVRSMVCCEPOO-SLXPIVJOSA-N C 24H 38O 4 390.3 23.14 0.70756936 Tricin 7-diglucuronoside 7.474484 7.530469 8.598355 8.227988 7.800154 7.654246 7.820683 7.121173 6.384801 8.029794 7.581208 7.885935 7.64355 6.664751 6.444 INCHIKEY:RDNMWJOGZVGRGW-UHFFFAOYNA-N C 29H 30O 19 682.1 8.96 0.46931058 (R)-Byakangelicinn 2'-(3-methylbutanoate)_RT4 7.616775 7.682287 8.683249 7.297642 7.048977 6.054736 8.13802 7.893535 8.086231 8.337893 6.621156 6.413347 INCHIKEY:BMKRDVAEOSDNPJ-UHFFFAOYNA-N C 22H 26O 8 418.2 8.94 0.25132787 Octanoylglucuronide_RT2 6.369282 6.99411 6.17933 8.266594 9.221502 9.008391 8.851535 8.558706 9.041871 9.021838 8.332626 9.17803 INCHIKEY:ASFORWUCPCKFPY-BYNIDDHOSA-N C 14H 24O 8 320.1 5.39 0.008852126 Luteolin 7-lactate_RT2 5.480406 6.022811 8.638247 8.343533 8.275172 6.428608 7.709833 8.349882 8.022484 6.767955 6.869151 6.863763 7.650505 7.239073 6.752645 8.996575 7.903197 7.669261 INCHIKEY:RWLCWWWLTRAVKI-UHFFFAOYSA-N C 18H 14O 8 358.1 7.84 4.76E-04 Cluster of 3',5'-cyclic dAMP 7.144668 7.687744 7.740055 7.461317 8.551272 8.647808 7.677152 8.559854 8.856672 8.380316 8.448344 9.385172 7.877049 8.746674 8.755887 7.0938 7.778141 7.396572 7.321688 7.702103 7.655033 8.128245 8.144199 8.082738 INCHIKEY:MKMZAENVDZADSW-RRKCRQDMSA-N C 10H 12N 5O 5P 313.1 8.61 0.018047836 Indoxylglucuronide _RT2 9.46452 9.194813 8.093654 8.749791 9.573731 INCHIKEY:KUYNOZVWCFXSNE-HVOVEWBRNA-N C 14H 15NO 7 309.1 2.56 0.010998446 Cluster of Agestricin C_RT4 10.38101 7.657139 9.208772 8.364101 8.289075 7.784879 9.281561 7.960015 6.071855 8.262144 10.44229 10.34934 8.64951 10.43704 10.09214 6.844187 9.663309 9.404806 INCHIKEY:ZHHVNFYJMNMTJL-UHFFFAOYSA-N C 19H 20O 7 360.1 8.76 0.38403606 5,7-Dihydroxy-3,6,8,2',4',5'-hexamethoxyflavone 8.466859 7.202434 7.162328 5.823649 7.670451 7.43762 7.915654 7.307504 6.979152 6.897801 9.853436 6.524684 6.736597 5.743194 6.617899 7.341532 INCHIKEY:DUKJDRDRSGUTCH-UHFFFAOYSA-N C 21H 22O 10 434.1 7.94 0.019906616 Cluster of Paracetamol_RT1 8.326609 7.59482 8.178999 8.879825 8.184767 8.980363 8.075389 INCHIKEY:RZVAJINKPMORJF-UHFFFAOYSA-N C 8H 9NO 2 151.1 5.78 0.20683503 14-oxo-octadecanoic acid_RT3 8.264809 6.691887 6.654918 6.515302 6.505416 8.085492 6.601013 6.601322 INCHIKEY:SNTUZKPEHBBWOS-UHFFFAOYSA-N C 18H 34O 3 298.3 20.86 0.53778297 Luteolin 7-lactate_RT1 7.526351 INCHIKEY:RWLCWWWLTRAVKI-UHFFFAOYSA-N C 18H 14O 8 358.1 7.03 0.46627465 Mevalonolactone_RT4 7.718294 INCHIKEY:JYVXNLLUYHCIIH-LURJTMIESA-N C 6H 10O 3 130.1 6.14 0.46627465 N-[[[4-[[5-(Dimethylamino)-1-oxopentyl]amino]phenyl]amino]thioxomethyl]-4-(1,1-dimethylethyl)benzamide_RT2 7.900222 7.639479 INCHIKEY:BVJSXSQRIUSRCO-UHFFFAOYSA-N C 25H 34N 4O 2S 454.2 5.59 0.5425232 Sebacic acid_RT1 6.443671 6.339972 6.320961 6.498231 7.695083 6.9419 6.390615 6.534126 6.769786 6.418662 7.711682 6.21807 6.69528 6.80307 6.810585 INCHIKEY:CXMXRPHRNRROMY-UHFFFAOYSA-N C 10H 18O 4 202.1 1.59 0.18339601 NCGC00380116-01!2-hexyl-3-hydroxypentanedioic acid_RT1 7.556895 INCHIKEY:MFSMRLNNRGLWQD-UHFFFAOYSA-N C 11H 20O 5 232.1 1.82 0.46627465 Serinyl-Valine_RT3 6.704116 6.628037 6.76699 10.65275 7.587017 10.25268 5.832811 6.73945 4.764251 10.16576 10.3288 10.20495 6.778645 6.777486 6.387432 7.708374 7.674933 7.728513 7.069326 6.662424 6.460004 7.756718 10.82474 7.586394 INCHIKEY:ILVGMCVCQBJPSH-UHFFFAOYSA-N C 8H 16N 2O 4 204.1 8.63 2.56E-04 (±)-erythro-Isoleucine_RT2 8.424854 INCHIKEY:AGPKZVBTJJNPAG-UHFFFAOYNA-N C 6H 13NO 2 131.1 7.44 0.46627465 Corchorifatty acid F_RT4 7.233773 INCHIKEY:MKYUCBXUUSZMQB-MKZMYESJNA-N C 18H 32O 5 328.2 5.63 0.46627465 3'-Hydroxy-T2-triol 7.619764 8.653452 7.964464 8.27437 INCHIKEY:FVUXHXRZJMFQJL-UHFFFAOYNA-N C 20H 30O 8 398.2 5.18 0.11002147 N-Hexanoyl-L-homoserine lactone_RT2 8.15846 INCHIKEY:ZJFKKPDLNLCPNP-QMMMGPOBSA-N C 10H 17NO 3 199.1 2.6 0.46627465 1-(beta-D-Glucopyranosyloxy)-3-octanone_RT3 9.117713 8.866106 9.10342 9.351692 8.913671 8.108793 8.532655 8.972249 9.260205 INCHIKEY:LXYZKMJJLXYZTE-UHFFFAOYNA-N C 14H 26O 7 306.2 5.63 0.5591064 Patulin_RT3 8.01462 8.757263 8.830592 6.006994 INCHIKEY:ZRWPUFFVAOMMNM-UHFFFAOYNA-N C 7H 6O 4 154 8.22 0.67759186 methyl 11-hydroperoxy-5,8,12,14,17-eicosapentaenoate_RT3 9.666819 INCHIKEY:FJAXIOQOBQWBDS-ZOZYKHBLSA-N C 21H 32O 4 348.2 12.37 0.46627465 Sorbitan palmitate 6.71266 7.431996 INCHIKEY:IYFATESGLOUGBX-UHFFFAOYSA-N C 22H 42O 6 402.3 1.52 0.5150572 Cluster of Leucyl-Asparagine 7.485747 7.598079 7.657622 8.697541 7.338723 7.103232 8.349008 8.164617 7.702072 7.66917 7.904141 7.706767 INCHIKEY:MLTRLIITQPXHBJ-UHFFFAOYSA-N C 10H 19N 3O 4 245.1 6.53 3.01E-04 Quercetin 3,7-dimethyl ether 3'-neohesperidoside_RT1 6.76166 7.204777 7.275351 7.202713 7.486584 5.920523 6.719575 7.348372 7.550922 INCHIKEY:JMYHMBLOVKCMOT-WJCCZHCUSA-N C 29H 34O 16 638.2 1.58 0.003294558 Oolongtheanin_RT1 7.636057 7.719186 INCHIKEY:BEHKEBMWHIDHDT-UHFFFAOYSA-N C 36H 28O 17 732.1 1.75 0.5559624 N-(1-Deoxy-1-fructosyl)isoleucine 7.588994 7.706641 7.610891 7.504313 7.951478 6.181803 7.876022 7.051022 5.505408 7.506751 8.062979 7.93445 INCHIKEY:VYGRYVGDPYFVCA-PZIRIOGLNA-N C 12H 23NO 7 293.1 7.61 0.002724918 CDP-ribitol_RT2 8.154453 8.03081 8.250677 7.952819 INCHIKEY:DPJKHFICSGCNIR-HRENORGGSA-N C 14H 25N 3O 15P 2 537.1 8.1 0.7423718 Cluster of O-adipoylcarnitine_RT2 6.358811 8.713507 8.70469 8.856202 8.849612 8.081141 7.019445 6.788449 8.626445 7.946512 7.01229 7.094749 6.181935 8.829751 8.52775 7.094525 INCHIKEY:BSVHAXJKBCWVDA-UHFFFAOYSA-N C 13H 23NO 6 289.2 5.71 0.7101692 Glutamyl-Lysine_RT3 8.518423 8.172478 8.560212 8.65095 8.656357 8.776959 8.647263 8.285332 9.163453 8.068891 8.780118 9.012609 8.64138 8.542999 9.152367 8.746683 8.701644 7.172915 8.503983 8.60225 8.693933 9.133719 8.869823 8.516298 INCHIKEY:BBBXWRGITSUJPB-UHFFFAOYSA-M C 11H 20N 3O 5 274.1 5.16 0.6898827 N-Cyclohexanecarbonylpentadecylamine_RT2 7.702854 INCHIKEY:VMFXYTSKMWPHQH-UHFFFAOYSA-N C 22H 43NO 337.3 2.02 0.46627465 5,7,3',4',5'-Pentahydroxy-3,6,8-trimethoxyflavone 7.887598 7.963491 7.78452 6.793601 7.716303 7.692419 7.069333 8.12325 7.565565 7.355318 6.876337 6.280473 8.407552 8.5093 8.555607 8.615891 8.55754 INCHIKEY:STOZTZBHYTVXHP-UHFFFAOYSA-N C 18H 16O 10 392.1 8.36 0.018778948 1,2-O-Isopropylidene-.alpha.-D-glucofuranose_RT2 6.75902 6.420193 7.163836 7.105309 7.456419 6.955953 6.969736 9.734869 7.621951 7.548316 7.499075 7.251195 7.047475 10.03345 7.452859 7.407215 7.329145 6.981396 7.028234 7.006061 7.169112 INCHIKEY:BGGCXQKYCBBHAH-OZRXBMAMSA-N C 9H 16O 6 220.1 5.84 0.34231552 Apigenin 7-(2''-acetyl-6''-methylglucuronide) 7.262856 7.640411 8.27003 8.069271 8.059618 8.301044 8.039988 8.060453 8.103753 8.276735 8.071036 INCHIKEY:UIAVWDXUPQFAJB-FZCUMBRGSA-N C 24H 22O 12 502.1 6.56 9.86E-10 L-glucitol_RT1 7.342358 5.817754 7.792057 7.384168 7.987146 8.721125 6.183883 6.604949 8.597247 8.490324 7.291844 INCHIKEY:FBPFZTCFMRRESA-FSIIMWSLSA-N C 6H 14O 6 182.1 8.42 0.1430895 rac-N'-Nitrosonornicotine 1-N-oxide_RT2 8.442868 8.25174 INCHIKEY:ZQELURDMDMQXQV-UHFFFAOYSA-N C 9H 11N 3O 2 193.1 5.61 0.54809475 Deoxygalactonojirimycin_RT2 8.858247 8.205063 8.938581 6.286807 INCHIKEY:LXBIFEVIBLOUGU-DPYQTVNSSA-N C 6H 13NO 4 163.1 27.34 0.6793724 2Z-Dodecenedioic acid_RT4 7.873535 8.130182 8.263135 8.168681 8.253668 7.704429 8.35946 7.859142 5.542269 8.358608 7.545831 8.020526 5.643556 INCHIKEY:MAZWDMBCPDUFDJ-CLFYSBASSA-N C 12H 20O 4 228.1 21.93 0.037811052 Blepharin_RT2 8.132236 8.691651 INCHIKEY:PYQSUTLVBSTCSK-UHFFFAOYNA-N C 14H 17NO 8 327.1 2.17 0.5226 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone_RT8 8.760641 8.88046 INCHIKEY:GRYVOCRJTSCVJS-UHFFFAOYSA-N C 20H 20O 6 356.1 10.59 0.55355686 4,2'-Dihydroxy-3-methoxy-5'-methylchalcone_RT2 8.35687 7.877441 7.890197 5.656022 8.430561 8.484203 INCHIKEY:WNMAPNHXZFEFDI-QPJJXVBHSA-N C 17H 16O 4 284.1 3.24 3.54E-05 Isovitexin 7-O-xyloside-2''-O-rhamnoside 7.344409 7.533594 INCHIKEY:HUOGAKLQMJJITJ-BNZHONKYSA-N C 32H 38O 18 710.2 8.7 0.54824996 Cluster of 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 7.160628 7.920667 7.783905 7.022543 7.526554 6.205802 7.446841 7.033002 7.146516 7.958741 7.16393 7.878301 7.035048 INCHIKEY:OMVRUQZBAZIVBR-MLGOLLRUSA-M C 16H 15O 7S 351.1 8.65 0.012437998 Hydroxysepiapterin_RT1 8.261913 7.641517 INCHIKEY:QHNIUIKIRXYAAW-BYPYZUCNSA-N C 9H 11N 5O 4 253.1 1.87 0.5195012 Ethyl (S)-3-hydroxybutyrate glucoside_RT3 8.882497 9.097013 INCHIKEY:HEBPYQNXDMDRKR-UHFFFAOYNA-N C 12H 22O 8 294.1 29.24 0.5462185 (3R)-3,4-Dihydroxy-3-(hydroxymethyl)butanenitrile 4-glucoside_RT4 5.853674 7.649378 5.560027 7.501258 8.553352 8.916143 8.474497 8.301031 8.646438 9.213593 INCHIKEY:NYBBODHIFBLFMJ-UHFFFAOYNA-N C 11H 19NO 8 293.1 4.36 3.19E-04 Kanzonol N_RT3 5.549259 7.813998 7.580331 6.450386 8.458107 6.15333 7.815505 8.490409 7.345004 7.798154 INCHIKEY:ANRYVYXUTFJPOR-UHFFFAOYNA-N C 22H 24O 6 384.2 9.79 0.16683826 Glutamyl-Phenylalanine_RT3 8.243088 8.356067 7.963024 INCHIKEY:XMBSYZWANAQXEV-UHFFFAOYSA-M C 14H 17N 2O 5 293.1 2.86 0.63298833 Linderoflavone A_RT3 8.329064 7.090686 7.689595 7.979683 7.981477 8.414104 9.07893 8.753087 8.700318 INCHIKEY:QFVKOJSHXTWDPB-UHFFFAOYSA-N C 18H 14O 8 358.1 11.75 3.04E-04 N1-trans-Feruloylagmatine_RT6 8.835997 INCHIKEY:UBMDAKWARMURDL-FNORWQNLSA-N C 15H 22N 4O 3 306.2 12.13 0.46627465 3-Methylsubericacid_RT4 6.964206 8.537218 8.401637 8.455045 6.63643 8.299331 8.810081 7.845818 6.409819 8.513183 7.372253 8.620757 6.543787 6.661839 7.028535 8.355347 8.389128 5.650822 INCHIKEY:QIOYMVALOOEDDF-UHFFFAOYSA-N C 9H 16O 4 188.1 6.4 0.0780543 5'-O-Acetyl-(R)-lisofylline_RT4 8.418552 INCHIKEY:NLTCMPQBQCXKHK-SNVBAGLBSA-N C 15H 22N 4O 4 322.2 5.6 0.46627465 8-Prenyleriodictyol_RT7 8.418262 10.83032 INCHIKEY:XJUDJFVOICLOMY-UHFFFAOYSA-N C 20H 20O 6 356.1 8.58 0.48554674 Nitrofurantoin 7.791031 8.207304 8.024691 8.316631 8.60976 INCHIKEY:NXFQHRVNIOXGAQ-OQFOIZHKSA-N C 8H 6N 4O 5 238 7.24 8.03E-05 12-Ketodeoxycholic acid_RT4 9.498366 9.809288 INCHIKEY:CVNYHSDFZXHMMJ-VPUMZWJWSA-N C 24H 38O 4 390.3 11.59 0.53863037 2-Phenylpropionaldehyde dimethyl acetal_RT1 8.309335 8.413424 8.05897 9.182637 8.27868 8.071567 8.9553 INCHIKEY:UFOUDYPOSJJEDJ-UHFFFAOYNA-N C 11H 16O 2 180.1 1.27 0.6525655 Benzoylecgonine-d3_RT3 8.628736 8.657903 INCHIKEY:GVGYEFKIHJTNQZ-FIBGUPNXSA-N C 16H 19NO 4 292.2 29.24 0.55838794 Dehydrocyanaropicrin_RT5 8.825846 9.399223 9.121345 INCHIKEY:MSTZNVVCBOEAGA-UHFFFAOYNA-N C 19H 20O 6 344.1 9.73 0.61868405 8-methyl-hexadecanedioic acid 7.629462 7.63865 INCHIKEY:AUZCEKNHWOIGQH-UHFFFAOYSA-N C 17H 32O 4 300.2 1.88 0.5587618 Glucosan_RT6 7.957407 7.601732 5.580513 8.424626 7.99166 INCHIKEY:TWNIBLMWSKIRAT-VFUOTHLCSA-N C 6H 10O 5 162.1 18.58 0.1654821 Ferulic acid 6.976193 7.013106 8.466189 INCHIKEY:KSEBMYQBYZTDHS-HWKANZROSA-N C 10H 10O 4 194.1 5.67 0.5327198 .beta.-D-Glucopyranosiduronic acid, 5-[3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indol-1-yl]pentyl 7.911302 INCHIKEY:CMXUADKSHAPHSQ-CZLVRFMKSA-N C 27H 37NO 8 503.3 6.2 0.46627465 Cluster of 12-iso-LGE2_RT1 7.164168 7.497038 7.444649 8.163499 9.492714 8.180608 7.840527 8.894033 8.652957 9.880701 7.726275 8.250937 7.637949 INCHIKEY:GBEDJTHHSCZHJV-FHEBZHCZSA-N C 20H 32O 5 352.2 1.61 1.38E-04 S-Glutaryldihydrolipoamide 7.618095 8.07285 6.519087 7.899597 8.455291 INCHIKEY:PWTIHZUSTBSVGF-UHFFFAOYSA-N C 13H 23NO 4S 2 321.1 4.58 0.027927099 Dimethyl glutarate_RT1 7.983335 9.338967 8.004527 8.676696 9.730936 8.151986 8.247942 9.318515 7.135505 7.925868 7.437016 7.496431 7.935663 7.806947 7.623542 7.450158 7.739628 7.442027 7.45788 9.423556 9.581013 9.179539 9.503215 9.067866 INCHIKEY:XTDYIOOONNVFMA-UHFFFAOYSA-N C 7H 12O 4 160.1 2.53 0.07078731 3-Methyl-3-hydroxypentanedioate_RT2 8.311389 9.032333 7.82588 INCHIKEY:NPOAOTPXWNWTSH-UHFFFAOYSA-L C 6H 8O 5 160 8.35 0.038225863 2,5-Dichloro-4-oxohex-2-enedioate_RT1 7.944845 5.92815 8.403225 7.85488 7.486091 7.210494 INCHIKEY:PLPVRWUZGSFJJB-OWOJBTEDNA-N C 6H 4Cl 2O 5 225.9 1.8 0.08185705 Epicatechin_RT4 7.993192 7.730254 7.874109 7.931939 7.817239 8.697295 7.730451 7.795604 7.389818 INCHIKEY:PFTAWBLQPZVEMU-UKRRQHHQSA-N C 15H 14O 6 290.1 11.21 0.079155065 4-Ipomeanol_RT4 7.383386 7.819934 7.839033 7.893685 8.197092 8.126827 6.456793 INCHIKEY:RJYQLMILDVERHH-UHFFFAOYNA-N C 9H 12O 3 168.1 22.33 0.3521307 MLS000766899-01!_RT3 9.318353 9.655684 9.27589 9.167315 9.301813 9.240631 9.116199 9.104774 INCHIKEY:YMFGJWGABDOFID-UHFFFAOYSA-N C 9H 9N 5 187.1 5.71 0.27326992 N-(1-Deoxy-1-fructosyl)methionine_RT2 8.352993 7.837989 6.353182 8.473454 INCHIKEY:KEGDHFMPWJTRFP-JQEBHMFINA-N C 11H 21NO 7S 311.1 3.24 0.09315586 PI(16:1(9Z)/0:0) 6.934043 6.808064 7.398266 6.630757 INCHIKEY:VPFGUPHJCAHVJV-IESOKFLNSA-N C 25H 47O 12P 570.3 6.7 0.69273174 Epicatechin 3-O-(4-methylgallate)_RT2 7.408321 7.849927 7.629908 7.67764 8.195037 8.100349 7.993998 8.000852 8.186347 8.224407 INCHIKEY:BXDRTHBTGNNTEW-VSVVGSIZNA-N C 23H 20O 10 456.1 5.79 4.78E-11 PC(16:1(7Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 6.586044 8.015699 7.509482 7.7233 8.466221 7.7945 7.462138 INCHIKEY:LBKAWBGKYHQLFF-MHQMSHEBSA-N C 46H 78NO 8P 803.5 1.67 1.68E-04 1-(beta-D-Glucopyranosyloxy)-3-octanone_RT9 8.804459 INCHIKEY:LXYZKMJJLXYZTE-UHFFFAOYNA-N C 14H 26O 7 306.2 22.87 0.46627465 Cluster of 1-Isothiocyanato-6-(methylsulfinyl)hexane_RT2 9.2764 8.892563 INCHIKEY:XQZVZULJKVALRI-UHFFFAOYNA-N C 8H 15NOS 2 205.1 5.43 0.5333323 Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate_RT2 6.025109 6.854445 8.20772 7.170697 6.726443 6.85993 8.021305 6.884148 6.97027 7.053021 INCHIKEY:IVWJMPAYYVHQPT-TWGQIWQCNA-N C 16H 26O 8 346.2 5.76 0.65032935 Cluster of Dehydropachyrrhizone 10.60731 10.40052 10.42995 8.413135 7.853736 7.934361 10.15825 10.20551 7.480262 7.795085 7.892811 7.890905 10.47787 10.37931 9.244556 7.985297 7.824642 7.799823 10.73661 10.54109 10.73764 7.980958 7.959212 7.953222 INCHIKEY:MSXPSNDSSMJJME-UHFFFAOYSA-N C 20H 12O 7 364.1 8.29 2.56E-05 7-Hydroxy-6-methyl-8-ribityl lumazine 5.949265 7.519506 7.529096 8.889328 8.835107 7.609547 7.597884 7.423368 8.667193 8.980735 8.949803 7.722994 7.536623 7.644776 8.415159 7.954584 8.462682 7.238941 7.492328 7.679049 8.625614 8.01555 8.143699 INCHIKEY:COXMGTTXHPRZBO-BBVRLYRLSA-N C 12H 16N 4O 7 328.1 8.55 0.15526178 (-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside_RT3 5.778709 7.018559 5.646327 6.655321 7.171596 6.435836 6.079939 7.217962 6.402291 6.26067 6.212617 5.735936 6.17363 7.006544 6.410831 INCHIKEY:QPYZJXJBZOQDGA-XGNCEZCHSA-N C 18H 30O 9 390.2 8.58 0.667902 Decamethylcyclopentasiloxane_RT3 8.835264 8.575398 7.744171 7.80797 8.204726 6.123585 8.164509 5.775929 6.380528 7.57532 INCHIKEY:XMSXQFUHVRWGNA-UHFFFAOYSA-N C 10H 30O 5Si 5 370.1 19.48 0.3751958 Cluster of (R)C(R)S-S-Propylcysteine sulfoxide 7.384931 6.893045 9.299348 8.9594 8.656581 6.213744 8.550397 8.468862 8.266779 7.155159 5.59887 7.584698 8.313066 8.561796 8.225106 5.907206 7.834711 7.61228 8.883043 8.960714 8.800697 INCHIKEY:JZKMSAGUCSIIAH-UHFFFAOYNA-N C 6H 13NO 3S 179.1 7.87 9.81E-05 Goyaglycoside c 7.929869 8.133435 8.030496 7.952801 8.234492 8.05828 7.91013 5.893758 8.32868 7.770672 7.668808 7.641073 7.817109 7.621244 8.233909 7.622447 7.799201 7.709119 7.901219 8.103458 8.125674 8.037338 7.94521 7.898343 INCHIKEY:JYKQEJLWLRMCRC-MHWRWJLKNA-N C 38H 62O 9 662.4 21.39 0.6363737 Butyl propyl disulfide_RT9 9.815323 INCHIKEY:VITWKRWSBFUVDT-UHFFFAOYSA-N C 7H 16S 2 164.1 12.8 0.46627465 2-Phenylethyl beta-D-glucopyranoside 6.30203 8.344261 8.26783 8.799681 6.423545 8.546468 8.303243 8.345991 8.500282 9.060505 6.268793 6.025841 INCHIKEY:MLRIJUWUQTVDQE-UHFFFAOYNA-N C 14H 20O 6 284.1 3.03 2.97E-07 (R)-Byakangelicinn 2'-(3-methylbutanoate)_RT3 8.80241 INCHIKEY:BMKRDVAEOSDNPJ-UHFFFAOYNA-N C 22H 26O 8 418.2 9.81 0.46627465 Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine_RT4 8.131846 INCHIKEY:RQGPQWUKHADVPF-UHFFFAOYNA-N C 15H 31NS 2 289.2 6.3 0.46627465 Pongamoside A_RT2 6.808971 6.62641 7.80491 8.231087 7.259669 INCHIKEY:DJCDSGSDGQRCIB-DFWZABSKSA-N C 23H 20O 9 440.1 8.23 0.5925 Cluster of (2E)-hexenedioylcarnitine 8.130522 8.588935 7.953497 7.22604 7.427665 4.798419 8.253016 8.579197 7.381606 6.835121 7.576482 7.415148 7.315771 INCHIKEY:XBOISISLTCYSPV-FNORWQNLSA-N C 13H 21NO 6 287.1 3.01 5.15E-04 Picrocrocin_RT4 7.296799 INCHIKEY:WMHJCSAICLADIN-VKSCUUAMSA-N C 16H 26O 7 330.2 9.28 0.46627465 3,9-Dimethyluric acid_RT1 8.034886 8.346353 7.948138 8.163748 8.226458 8.579246 6.138023 8.221025 7.875459 8.736324 6.672394 6.793746 8.152397 8.104134 8.091215 INCHIKEY:HCUXKVFCFSVKHK-UHFFFAOYSA-N C 7H 8N 4O 3 196.1 6.71 3.39E-10 Cluster of S-Acetyldihydrolipoamide-E_RT2 5.825191 8.421707 7.633538 INCHIKEY:WXCOTNFMLYTGPZ-UHFFFAOYSA-N C 10H 19NO 2S 2 249.1 2.67 0.5764432 Quercetin 7,4'-disulfate 8.280176 7.611531 7.307481 6.414793 6.461093 7.45599 6.79254 INCHIKEY:UWLXYQWGCWNLEY-UHFFFAOYSA-N C 15H 10O 12S 3 477.9 8.85 0.15785873 Cellulose, microcrystalline 8.084272 7.267217 7.373381 7.323554 6.679281 7.471239 7.218036 5.955588 7.321895 7.13373 7.611228 5.031645 6.94307 7.30289 7.104129 5.914239 6.166603 7.315648 7.461481 7.876896 INCHIKEY:PTHCMJGKKRQCBF-UHFFFAOYNA-N C 14H 26O 11 370.1 9.03 1.12E-04 Inodxyl glucuronide_RT1 6.466075 7.737763 INCHIKEY:KUYNOZVWCFXSNE-BYNIDDHOSA-N C 14H 15NO 7 309.1 0.55 0.49907792 Dimethyl fukiic acid 6.369626 6.99539 7.747648 8.435927 8.134015 7.744113 8.384701 8.438765 6.312878 INCHIKEY:QHQANDJGWIVAAC-UHFFFAOYNA-N C 13H 16O 8 300.1 7.93 5.34E-09 Ser-Ser-Arg_RT3 7.005228 7.368325 INCHIKEY:KQNDIKOYWZTZIX-UHFFFAOYSA-N C 12H 24N 6O 6 348.2 7.96 0.5347905 Cinitapride 5.778463 6.161578 6.618251 7.230006 7.979784 7.077468 5.560127 7.854051 6.684634 6.662251 INCHIKEY:ZDLBNXXKDMLZMF-UHFFFAOYSA-N C 21H 30N 4O 4 402.2 7.4 0.03698363 1-(2-Thienyl)-1-heptanone_RT3 7.896367 7.782963 7.94263 8.37914 8.669829 8.711082 8.846308 8.714014 8.734343 8.89127 8.798799 8.954457 7.324924 7.839552 8.187863 8.440221 7.713514 8.091408 7.881859 8.486887 6.69543 INCHIKEY:BDNFJEMAAFFMFH-UHFFFAOYSA-N C 11H 16OS 196.1 17.25 0.2925814 Sakuranetin_RT6 8.696463 8.784369 8.810916 8.592943 9.136114 9.018241 8.873536 9.33361 6.39634 7.92306 8.896098 9.122437 8.207477 INCHIKEY:DJOJDHGQRNZXQQ-AWEZNQCLSA-N C 16H 14O 5 286.1 9.85 1.29E-04 N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin_RT3 6.106273 7.039078 8.656032 8.542705 7.477741 6.96325 8.718821 7.304334 8.906055 INCHIKEY:HXMZQSGMNGTGGB-UHFFFAOYNA-N C 12H 21NO 8S 339.1 7.1 0.58166134 Butanedioic acid, 2-(4,4-dimethyl-2-methylenepentyl)-, 4-(2,3-dihydroxypropyl) ester_RT5 8.509587 INCHIKEY:PDBVROYGBMCLOY-UHFFFAOYSA-N C 15H 26O 6 302.2 20.79 0.46627465 NCGC00380331-01!methyl 11-hydroxy-10-methyl-4-oxododecanoate_RT1 7.626632 7.277579 INCHIKEY:PVSIWGFKCZWYGE-UHFFFAOYSA-N C 14H 26O 4 258.2 1.92 0.5358006 Polyethylene, oxidized_RT4 8.975945 9.480152 8.688213 8.072871 9.127134 INCHIKEY:AZUZXOSWBOBCJY-UHFFFAOYNA-N C 12H 20O 5 244.1 4.77 0.70654404 1,6-Anhydro-2,3-O-isopropylidene-.beta.-D-mannopyranose_RT2 6.749331 6.569573 7.261582 6.92758 7.19268 7.589667 7.009021 7.058954 9.018309 7.699743 7.443633 7.329232 7.230628 7.152108 9.203321 7.543366 8.591018 7.245279 7.029037 7.031255 6.831296 7.067448 7.444273 7.640428 INCHIKEY:VEESJHGZLRXGHP-QQGCVABSSA-N C 9H 14O 5 202.1 5.79 0.5028397 3'-Hydroxy-5,7,4'-trimethoxy-8-C-methylflavanone_RT3 8.189763 9.294003 9.519778 9.12407 8.988557 9.525383 INCHIKEY:PWZSUNQCPBOCBW-UHFFFAOYSA-N C 19H 20O 6 344.1 3.01 1.09E-04 Inulobiose_RT4 8.433081 INCHIKEY:WOHYVFWWTVNXTP-TWOHWVPZSA-N C 12H 22O 11 342.1 15.64 0.46627465 2-Deoxygalactopyranose_RT5 8.914982 9.313711 9.337661 9.785135 9.497852 9.392387 9.393253 9.433872 9.3918 9.156004 9.357465 9.181326 8.931744 INCHIKEY:PMMURAAUARKVCB-DUVQVXGLSA-N C 6H 12O 5 164.1 6.33 0.64901185 N-Acetyl-6-O-L-fucosyl-D-glucosamine 8.655293 8.669564 7.990547 7.76784 7.443294 8.343333 8.914314 INCHIKEY:YBWAUUBLHOFOPK-SOHGFDPZSA-N C 14H 25NO 10 367.1 4.24 0.014946167 Haploside B 7.748447 7.551256 7.428035 7.622469 7.647339 7.18252 6.736538 6.810415 7.315955 7.046074 7.088538 INCHIKEY:VXAGYKCLEBBUTC-OGPMXKHPSA-N C 22H 22O 13 494.1 8.55 2.39E-04 PA 42:7 7.328286 7.303084 7.420076 7.169641 7.381723 7.435513 7.053009 7.399485 6.801019 7.518825 5.924823 7.86166 7.822507 7.235183 6.986144 6.128807 INCHIKEY:BZTRTLRALQTFBU-HXCSWKRTNA-N C 45H 75O 8P 774.5 1.47 0.122334175 Cluster of Citrusin C_RT3 8.843683 8.831223 8.881165 8.185457 7.54665 7.456665 9.397408 9.287337 8.202308 8.0656 7.80276 8.180483 9.273918 9.351675 8.838784 6.778306 7.462186 8.849162 8.693353 8.896536 7.597488 8.012237 INCHIKEY:VADSVXSGIFBZLI-UHFFFAOYNA-N C 16H 22O 7 326.1 8.67 5.98E-05 Cluster of N-Acetylhistidine_RT2 8.424599 7.824692 7.588835 8.099218 7.853099 8.013005 7.847822 8.516593 8.987309 8.184748 8.533848 8.621828 7.862185 8.208714 8.925784 8.223321 8.652099 8.513465 8.095639 6.867884 7.312562 8.386708 8.219116 8.189947 INCHIKEY:KBOJOGQFRVVWBH-UHFFFAOYSA-N C 8H 11N 3O 3 197.1 8.67 0.07253385 Benzoylecgonine-d3_RT2 6.724444 6.237646 7.320427 7.21854 7.352013 7.686178 7.040755 7.156946 8.654859 7.844069 7.545487 7.445972 7.215424 7.153841 8.65893 7.646029 7.692187 7.565773 7.093502 7.179972 6.929572 7.159982 7.474603 7.718021 INCHIKEY:GVGYEFKIHJTNQZ-FIBGUPNXSA-N C 16H 19NO 4 292.2 5.79 0.32975635 2,3,4,2',4',6'-Hexamethoxychalcone 8.822806 8.535981 5.993341 8.406741 8.551956 9.031574 9.301872 8.478724 8.358645 8.350892 8.430355 9.001461 9.176377 8.85763 8.403201 7.986135 8.252015 7.232096 7.542704 8.294097 8.323268 8.400676 8.32532 INCHIKEY:LUGJWTLKPPWJAI-VQHVLOKHSA-N C 21H 24O 7 388.2 9.31 0.32570535 MLS001148384-01!TERBUTALINE SULFATE_RT3 6.85686 8.415277 6.959222 6.361401 6.354294 7.291116 7.16453 6.972172 INCHIKEY:MUPQZWGSBCWCAV-UHFFFAOYSA-N C 12H 21NO 7S 323.1 7.84 0.0156712 10-LAHSA 8.182294 9.735371 8.401794 10.18409 10.28216 6.854407 10.22782 8.409358 9.821007 9.92869 9.879787 8.058993 INCHIKEY:OCNHTUIDPWHXQE-HDXUUTQWSA-N C 36H 66O 4 562.5 1.52 5.26E-04 L-gamma-glutamyl-L-leucine _RT1 7.452302 7.464101 7.493169 7.886873 6.572259 7.771858 7.566954 INCHIKEY:MYFMARDICOWMQP-UHFFFAOYSA-N C 11H 20N 2O 5 260.1 6.87 0.007506276 5-Amino-1-(5-phospho-D-ribosyl)imidazole 7.079092 6.070939 9.27866 9.12175 6.706383 5.481882 9.053828 8.982566 8.950485 7.659198 6.114182 8.575914 8.167521 8.241245 5.622482 7.524318 8.821348 8.386349 8.579049 INCHIKEY:PDACUKOKVHBVHJ-ZRTZXPPTSA-N C 8H 14N 3O 7P 295.1 8.91 0.00977915 3,5,7,2',5'-Pentahydroxyflavone 6.636621 7.477911 7.693603 6.259339 6.789433 6.461142 7.741033 6.784368 INCHIKEY:FYNCQVXZKZHSTM-UHFFFAOYSA-N C 15H 10O 7 302 9.97 0.25186458 Norartocarpetin 5,7,2',4'-tetramethyl ether_RT4 8.395352 7.765464 7.88607 8.682298 INCHIKEY:VJCVZHAFFDEHIW-UHFFFAOYSA-N C 19H 18O 6 342.1 8 0.5673755 DL-2-hydroxy stearic acid_RT1 7.575098 INCHIKEY:KIHBGTRZFAVZRV-UHFFFAOYSA-N C 18H 36O 3 300.3 1.69 0.46627465 Cluster of Gossypetin 3,3'-dimethyl ether 8.320415 8.326722 8.736265 8.42025 8.672556 8.253232 8.157551 7.966302 7.893705 7.904075 8.580264 8.394327 8.596944 8.086836 7.869091 7.412084 8.654874 8.457081 8.743081 8.658026 8.655089 INCHIKEY:PWJLQVDWQPUCIF-UHFFFAOYSA-N C 17H 14O 8 346.1 8.59 0.3889691 Vanilloloside_RT2 6.366566 7.090093 6.422906 7.567274 8.129263 7.357036 6.438919 6.353809 6.569017 6.487034 5.895201 7.029736 7.453763 7.682802 7.006937 INCHIKEY:SIMPNXWTAVEOTO-UHFFFAOYNA-N C 14H 20O 8 316.1 5.97 0.003378258 hydroxyisovaleroyl carnitine_RT8 8.714076 INCHIKEY:DHRNMNHPSWBJEN-UHFFFAOYSA-N C 12H 23NO 5 261.2 22.87 0.46627465 Moracin P_RT5 7.57388 8.107691 8.074381 7.26055 9.325813 7.661084 6.055545 8.389901 7.912987 9.365788 8.060741 8.415685 7.428947 6.152298 INCHIKEY:QFUCSEIKNTUPPA-UHFFFAOYNA-N C 19H 18O 5 326.1 9.5 0.013211792 Cluster of Sapidolide A_RT3 8.330016 6.828644 6.706351 7.894662 7.065717 7.724255 9.123692 9.056439 7.288746 6.994719 8.742617 8.272575 8.986879 9.324647 7.104707 7.288602 6.985725 6.451765 6.09778 6.834979 7.244286 INCHIKEY:OZRZMHKATMSFPV-UHFFFAOYSA-N C 14H 18O 5 266.1 4.4 0.004463601 tetradecyl butyrate_RT2 7.127051 7.536623 INCHIKEY:KIRBCTVJSVTCCQ-UHFFFAOYSA-N C 18H 36O 2 284.3 2.99 0.048482582 4'-Methylisoscutellarein 8-(2''-sulfoglucoside) 8.941536 9.315538 9.330269 7.480852 9.324236 9.404909 8.152884 7.536928 6.786272 9.255977 9.280902 8.775949 9.041294 9.205033 9.601879 INCHIKEY:ICXGFKZMXFCHLZ-UHFFFAOYNA-N C 22H 22O 14S 542.1 2.93 3.19E-08 Asn-Ser-Arg 6.925746 5.984112 6.789276 9.606506 INCHIKEY:OOXUBGLNDRGOKT-UHFFFAOYSA-N C 13H 25N 7O 6 375.2 8.09 0.083396286 Oleuroside 7.459785 7.554306 7.605332 8.084928 7.390647 6.94636 7.629187 7.510434 7.626585 7.530901 5.362717 7.519403 7.80098 7.433999 INCHIKEY:WWKVQWHAWPZZDB-UHFFFAOYNA-N C 25H 32O 13 540.2 7.92 3.17E-04 Disperse Blue 1 7.440878 8.42055 8.686193 8.888308 7.300965 7.041041 8.665732 8.91712 8.956592 6.533682 6.012807 7.35729 8.319773 8.051788 8.498992 6.63569 7.32191 8.358935 7.81532 7.237362 INCHIKEY:JSFUMBWFPQSADC-UHFFFAOYSA-N C 14H 12N 4O 2 268.1 1.44 3.06E-04 Methyl pentyl disulfide_RT4 8.660525 8.780653 8.5723 7.478053 9.181652 8.833051 8.764587 7.983135 9.425789 8.783647 8.78196 8.70523 8.294751 INCHIKEY:VDJXDNLYBDHPHP-UHFFFAOYSA-N C 6H 14S 2 150.1 27.17 0.0597287 Glycyl-L-4-hydroxyproline 6.802876 7.332914 8.924702 6.848644 6.421444 7.324203 6.953786 7.052683 INCHIKEY:ZJQXGJBINIMBOY-UHNVWZDZSA-N C 7H 12N 2O 4 188.1 5.15 0.1756834 Phenazaoxonium, 1-carbamoyl-7-diethylamino-3,4-dihydroxy-_RT5 7.265561 7.773974 7.96536 7.747456 7.77554 8.589718 6.38564 8.054671 7.551796 8.665686 7.647859 8.107362 INCHIKEY:YAWTZTDMXHYGQM-UHFFFAOYSA-O C 17H 18N 3O 4 328.1 9.7 0.046540648 2,2,4-Trimethyl-1,3-pentadienol diisobutyrate_RT2 6.722076 5.845875 6.898186 6.462344 6.794611 7.791212 6.396569 7.020985 6.891986 7.225778 7.723653 6.951305 6.720049 INCHIKEY:OMVSWZDEEGIJJI-UHFFFAOYNA-N C 16H 30O 4 286.2 5.75 0.21300448 Epicatechin-(2beta->5,4beta->6)-ent-epicatechin_RT3 8.165974 8.583091 7.437624 7.623849 7.51741 7.742541 INCHIKEY:SHYPVJZSIOEHJY-UHFFFAOYNA-N C 30H 24O 12 576.1 21.04 0.40894073 Rutalinium_RT3 8.651923 INCHIKEY:YNZXAOOXQYAYLT-UHFFFAOYNA-O C 16H 20NO 4 290.1 25.83 0.46627465 N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin_RT4 8.636451 INCHIKEY:HXMZQSGMNGTGGB-UHFFFAOYNA-N C 12H 21NO 8S 339.1 3.4 0.46627465 4-EAHMA 8.107029 8.279337 8.413834 6.407639 8.354446 9.801507 6.68191 8.640701 9.889239 9.452636 8.604429 8.284472 7.96273 INCHIKEY:MBGQJSOVWSOKCA-NXVVXOECSA-N C 34H 64O 4 536.5 1.52 8.62E-06 Decarbamoylgonyautoxin III_RT2 8.120463 8.19033 7.229556 7.563495 8.005164 7.99935 8.155394 6.558626 6.063608 8.311093 7.977748 8.029346 6.216061 8.249142 8.444517 6.127236 INCHIKEY:AJLCXXKDNUGKKH-UHFFFAOYNA-N C 9H 16N 6O 7S 352.1 8.82 0.004546339 Blepharin_RT1 8.626884 8.635932 8.53933 7.208264 8.745537 9.41913 INCHIKEY:PYQSUTLVBSTCSK-UHFFFAOYNA-N C 14H 17NO 8 327.1 6.96 0.8277521 Tetrahydroaldosterone-3-glucuronide 6.435043 8.396499 6.97502 INCHIKEY:CGIURIOFMWUPSV-RUQPETGGSA-N C 27H 40O 11 540.3 3.9 0.07388257 Bisabolene oxide 8.979731 9.046452 INCHIKEY:DEIBHEUILKXZOZ-UHFFFAOYNA-N C 15H 24O 220.2 17.55 0.55687314 2,3-Dinor-TXB1 7.093726 7.099114 INCHIKEY:URVGHNOQCRQJTD-MELXFHLESA-N C 19H 34O 5 342.2 1.88 0.5587907 (-)-11-hydroxy-9,10-dihydrojasmonic acid_RT2 8.38574 8.393064 8.20702 8.73002 8.375738 8.840806 8.566486 6.472443 8.432176 8.911779 7.424247 7.894323 INCHIKEY:ZJPORBFEYXKGKA-VXRWAFEHSA-N C 12H 20O 4 228.1 4.53 0.59138954 (1S,2S,4R,8S)-p-Menthane-1,2,8,9-tetrol 2-glucoside_RT1 8.762844 8.792622 INCHIKEY:HKSOQIVAOUMKMF-UHFFFAOYNA-N C 16H 30O 9 366.2 1.79 0.5583711 Homovanillyl alcohol_RT3 8.841931 8.907586 8.779253 8.429252 8.489139 8.484009 8.328902 INCHIKEY:XHUBSJRBOQIZNI-UHFFFAOYSA-N C 9H 12O 3 168.1 11.8 0.09127686 Eremopetasin sulfoxide_RT1 8.031843 7.459142 INCHIKEY:PUIKQNUXMJPABH-CMDGGOBGNA-N C 19H 26O 4S 350.2 1.82 0.5218995 Cluster of 3,7-Dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxy-4H-1-benzopyran-4-one 9.252155 8.925424 8.817965 8.14592 6.956819 7.918501 9.10685 9.15595 8.232626 7.964714 7.54138 7.369621 8.855428 8.966385 8.56532 7.515845 7.328421 7.013676 9.595963 9.05859 9.226704 8.254558 8.055941 8.255072 INCHIKEY:QKQBCMSTNUQLPW-UHFFFAOYSA-N C 22H 24O 8 416.1 9.59 1.42E-05 Myrigalone A 7.509081 7.200698 7.566827 7.883146 8.36781 8.431146 7.142209 6.34064 8.287324 INCHIKEY:CTSXBYQFSBUGKB-UHFFFAOYNA-N C 18H 20O 4 300.1 1.34 0.014752428 10-hydroxy-16-oxo-hexadecanoic acid_RT3 5.791149 6.527912 6.74332 5.625545 5.596902 5.860294 7.241291 6.386643 5.60693 5.391145 INCHIKEY:VGISDMZERQFDDQ-UHFFFAOYSA-N C 16H 30O 4 286.2 20.83 0.060826126 3-O-Methylniveusin A 6.163488 6.408526 5.523921 7.715725 6.386041 7.107089 7.734043 7.987981 6.306194 6.888839 INCHIKEY:MEJPFLKDAHVOFR-OLIGCOFLNA-N C 21H 28O 8 408.2 2.95 6.08E-04 5-Hydroxy-7-methoxyflavanone_RT1 8.164666 8.314508 5.678872 9.617762 9.528991 9.381826 7.205288 8.514376 9.804366 9.476203 INCHIKEY:ORJDDOBAOGKRJV-AWEZNQCLSA-N C 16H 14O 4 270.1 3.76 2.22E-06 Butyl butyryllactate 7.738138 7.792956 INCHIKEY:NORZZKKLCYMBBF-UHFFFAOYSA-N C 11H 20O 4 216.1 7.16 0.55744916 Inodxyl glucuronide_RT3 7.155842 8.781727 9.908746 9.62698 INCHIKEY:KUYNOZVWCFXSNE-BYNIDDHOSA-N C 14H 15NO 7 309.1 3.34 0.04485135 Cluster of N2-Succinyl-L-glutamic acid 5-semialdehyde_RT2 9.429623 7.341605 7.023027 7.764772 7.731339 7.467711 7.285259 7.674697 9.455988 7.93287 6.108824 INCHIKEY:XTOKIEIBKARFSZ-LURJTMIESA-N C 9H 13NO 6 231.1 8.39 0.001484267 Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine_RT1 8.868368 INCHIKEY:RQGPQWUKHADVPF-UHFFFAOYNA-N C 15H 31NS 2 289.2 2.18 0.46627465 Dimethyl pimelate_RT3 8.246651 8.418913 INCHIKEY:SHWINQXIGSEZAP-UHFFFAOYSA-N C 9H 16O 4 188.1 5.59 0.5495935 7-keto palmitic acid_RT2 7.830077 7.763862 INCHIKEY:BLGIAJAFLPDOCR-UHFFFAOYSA-N C 16H 30O 3 270.2 20.72 0.5568992 3,5-Dimethoxytoluene_RT7 8.607141 8.478882 INCHIKEY:RIZBLVRXRWHLFA-UHFFFAOYSA-N C 9H 12O 2 152.1 26.97 0.55295026 Pinnatifinoside A 7.426585 7.526114 7.243191 6.910931 7.01476 6.620393 6.68564 INCHIKEY:FOVMHAAPEQFGFL-MEGFKASBSA-N C 21H 18O 9 414.1 7.45 0.029651767 Asparaginyl-Proline 8.691668 6.618336 INCHIKEY:GADKFYNESXNRLC-UHFFFAOYSA-N C 9H 15N 3O 4 229.1 3.08 0.4882608 12-J2-IsoP 6.922832 6.866274 7.048761 6.426171 7.129504 6.816844 8.018018 7.021845 7.575262 8.038732 7.854856 7.160509 7.254837 6.959237 INCHIKEY:QSORPTYLBPEZGL-ISASVXBDSA-N C 20H 30O 4 334.2 1.56 1.85E-05 Salicylic acid_RT2 8.822804 7.951013 7.598829 8.726711 8.829762 7.882548 8.483235 8.371798 8.434772 8.262502 8.872694 9.202276 INCHIKEY:YGSDEFSMJLZEOE-UHFFFAOYSA-N C 7H 6O 3 138 8.15 0.27725205 Homolanthionine_RT2 8.801054 INCHIKEY:CMACTJDDABKNPX-UHFFFAOYSA-N C 8H 16N 2O 6S 268.1 2.71 0.46627465 L-2-Amino-5-hydroxypentanoic acid 7.28947 7.371142 7.250513 7.197232 7.083223 7.090284 7.589101 7.937741 6.917349 7.533443 7.345267 7.438474 7.565315 7.791032 7.30358 7.822872 7.574127 7.603533 7.105773 6.111313 6.831336 7.441021 7.884668 7.745327 INCHIKEY:CZWARROQQFCFJB-UHFFFAOYNA-N C 5H 11NO 3 133.1 8.77 0.011066472 Vanillic acid_RT5 8.152773 8.892631 9.910712 7.945652 9.64449 8.077545 7.993956 7.996791 8.178359 INCHIKEY:WKOLLVMJNQIZCI-UHFFFAOYSA-N C 8H 8O 4 168 8.09 0.77247584 4-Methylphenyl octanoate 7.191564 6.584307 INCHIKEY:ALRYNTSLFYRKGF-UHFFFAOYSA-N C 15H 22O 2 234.2 20.8 0.5201442 (Z)-Tamarindienal_RT3 6.437239 6.071282 7.622724 6.922324 7.495416 5.826211 7.644197 6.215704 7.775231 7.745447 7.89064 INCHIKEY:RFTMILUWMDIPHH-NSCUHMNNSA-N C 6H 6O 3 126 9.03 1.54E-04 Pyrogallol-2-O-glucuronide_RT1 8.812096 8.79925 9.532352 9.373742 9.027892 9.344682 8.726593 9.293632 9.051493 8.867354 9.371013 9.482724 9.328668 8.820989 7.850832 8.452746 7.86867 8.926874 8.782311 9.03484 8.685218 8.155867 INCHIKEY:SOHXEAWMMVSJFL-COGRHJPHSA-N C 12H 14O 9 302.1 8.88 0.35350385 Irbesartan_RT2 8.166744 INCHIKEY:YOSHYTLCDANDAN-UHFFFAOYSA-N C 25H 28N 6O 428.2 10.51 0.46627465 Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine_RT2 8.725441 8.860124 8.369053 8.781403 9.119926 5.878476 8.657482 6.432167 8.552069 8.191677 7.817631 8.404886 8.531605 8.825276 6.032644 6.846984 INCHIKEY:RQGPQWUKHADVPF-UHFFFAOYNA-N C 15H 31NS 2 289.2 4.5 0.5596935 Queuine 8.126642 5.871188 5.626787 5.883002 8.728718 9.080028 8.457767 8.448354 7.375937 8.825384 9.457315 INCHIKEY:WYROLENTHWJFLR-BHNWBGBOSA-N C 12H 15N 5O 3 277.1 4.57 0.00719015 5-Phenyl-1H-tetrazole_RT2 9.947774 9.975325 9.987977 9.167702 9.730328 9.858037 10.26559 9.759678 9.835938 9.815043 9.722929 9.882524 9.801579 9.769929 9.782675 9.766992 9.863916 9.547626 INCHIKEY:MARUHZGHZWCEQU-UHFFFAOYSA-N C 7H 6N 4 146.1 2.75 0.22620943 Cluster of Trp(Dioxidation)-Met(O)_RT1 7.542427 5.63861 8.042285 8.535852 6.501242 8.272477 6.344114 6.692685 6.423614 INCHIKEY:NZSOUJVNMFTBNT-UHFFFAOYSA-N C 16H 21N 3O 6S 383.1 8.29 0.3351517 (6RS)-22-oxo-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-oxo-23,24,25,26,27-pentanorcholecalciferol 6,19-sulfur dioxide adduct_RT1 6.490065 6.606747 6.805668 8.997117 6.66279 8.852588 9.178404 8.982889 8.867056 6.969954 6.514062 8.570341 9.006258 8.837941 6.526751 6.369121 6.311957 9.177323 INCHIKEY:QPAPCSSCGKZVEI-RMZXUFQGSA-N C 22H 32O 4S 392.2 2.71 0.21624921 Desmocarpin_RT5 7.720871 8.157906 7.632868 8.576697 8.745254 8.254099 8.703274 8.397373 7.887475 9.016356 7.87239 8.172035 8.031284 8.041012 8.125678 8.299808 INCHIKEY:WEVPCLOHVKGGEZ-UHFFFAOYSA-N C 16H 14O 5 286.1 8.91 0.36279473 Cluster of Glu-Gln 7.26175 6.521818 7.603442 7.50749 7.025465 6.980472 7.199713 9.379338 6.615268 7.488459 7.545485 7.868475 9.289774 9.195389 7.366967 6.824973 7.45644 7.06955 INCHIKEY:MGHKSHCBDXNTHX-WDSKDSINSA-N C 10H 17N 3O 6 275.1 8.72 0.00695168 Met(O)-Thr-Lys_RT1 7.147343 7.06484 6.268614 INCHIKEY:APJHCVTZURTNNE-UHFFFAOYSA-N C 15H 30N 4O 6S 394.2 5.61 0.6064471 Lumazine 8.046883 7.891167 8.117967 6.489201 8.481505 8.445798 7.509528 6.373591 6.49063 6.755651 8.481396 8.582079 8.041723 7.916701 8.158172 8.160148 INCHIKEY:UYEUUXMDVNYCAM-UHFFFAOYSA-N C 6H 4N 4O 2 164 2.72 9.37E-10 3-Hydroxysebacic acid_RT3 8.57634 INCHIKEY:OQYZCCKCJQWHIE-UHFFFAOYSA-N C 10H 18O 5 218.1 5.6 0.46627465 (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside]_RT1 7.4248 INCHIKEY:DANFNCOJRRFMIO-UHFFFAOYNA-N C 15H 28O 10 368.2 1.76 0.46627465 Cefditoren pivoxil 7.187554 7.405401 6.898993 6.629173 7.030479 6.74114 7.521306 7.226102 INCHIKEY:AFZFFLVORLEPPO-IDULWDDFSA-N C 25H 28N 6O 7S 3 620.1 8.37 0.0764993 PGP(18:0/18:0) 7.22251 7.731616 7.718995 8.656204 7.47101 8.65145 6.780401 INCHIKEY:UZNYMWWMHBZMLI-IOLBBIBUSA-N C 42H 84O 13P 2 858.5 10.48 0.09545537 Lysyl-Glutamate_RT1 9.031197 INCHIKEY:UGTZHPSKYRIGRJ-UHFFFAOYSA-M C 11H 20N 3O 5 274.1 1.82 0.46627465 (S)-3'-Hydroxy-4,4'-dimethoxydalbergione_RT1 8.960294 INCHIKEY:BJJFYNLYABNPSS-NSHDSACASA-N C 17H 16O 5 300.1 2.71 0.46627465 Italipyrone_RT4 7.183523 7.723895 8.114532 7.7316 8.834208 7.281723 8.104521 7.640603 8.742089 7.878269 8.213171 INCHIKEY:KSYXICOARFSMFI-UHFFFAOYNA-N C 22H 24O 7 400.2 9.79 0.10250548 Genistein 7-O-rutinoside_RT2 6.190896 8.030134 INCHIKEY:XIQCIPHUIZGDLB-AFWLSLSZSA-N C 27H 30O 14 578.2 7.78 0.4906211 Ser-Gly-Arg_RT10 8.656058 INCHIKEY:AEGUWTFAQQWVLC-UHFFFAOYSA-N C 11H 22N 6O 5 318.2 23.53 0.46627465 Arginyl-Phenylalanine_RT5 8.389399 8.586101 8.672493 7.803261 8.553799 8.483388 8.143972 6.522857 8.660322 7.766079 6.76349 6.808711 8.074099 8.094233 8.750948 6.976388 6.6857 6.652369 7.698316 8.250056 8.451752 7.778885 7.230276 7.46977 INCHIKEY:PQBHGSGQZSOLIR-UHFFFAOYSA-N C 15H 23N 5O 3 321.2 20.97 0.006666413 3-(3,4-Dimethoxyphenyl)coumarin_RT4 8.292673 8.373405 7.82166 8.528489 8.081355 8.148708 INCHIKEY:OIFPKNYYBNPHRA-UHFFFAOYSA-N C 17H 14O 4 282.1 7.94 8.38E-04 Cyanofenphos 8.302337 8.091084 6.216569 8.324882 7.989864 7.78694 6.211857 7.405533 6.621012 7.184414 8.112838 8.015983 7.787521 INCHIKEY:LRNJHZNPJSPMGK-UHFFFAOYSA-N C 15H 14NO 2PS 303 8.81 0.083708264 1-Isothiocyanato-7-(methylsulfinyl)heptane_RT3 5.876236 6.075881 7.259461 8.279786 9.075827 7.433774 8.52346 9.070903 9.445019 7.393597 8.218391 INCHIKEY:OGYHCBGORZWBPH-UHFFFAOYNA-N C 9H 17NOS 2 219.1 4.38 0.020144336 Picrocrocin_RT1 7.525492 7.250483 INCHIKEY:WMHJCSAICLADIN-VKSCUUAMSA-N C 16H 26O 7 330.2 1.82 0.5413999 Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine_RT5 8.969523 INCHIKEY:RQGPQWUKHADVPF-UHFFFAOYNA-N C 15H 31NS 2 289.2 7.94 0.46627465 Secoeremopetasitolide A 7.392581 8.01886 6.339622 7.842011 8.387025 INCHIKEY:JNKNAUQBPPWDQQ-TWGQIWQCNA-N C 19H 26O 7 366.2 4.48 0.02890988 6'-Sialyllactose 7.061812 7.796102 7.827018 5.825928 7.559633 6.964952 6.384777 6.657065 7.16247 INCHIKEY:VMWYCXKMRSTDSP-GIGDJUIZSA-N C 23H 39NO 19 633.2 5.87 0.003815471 Boviquinone 4_RT2 7.224493 7.146055 7.838646 7.54079 6.354466 6.59395 5.047256 6.222895 INCHIKEY:FXIRKSMTDSBFCE-YKBIRWAZSA-N C 26H 36O 4 412.3 21.06 0.05407774 Methylene thiocyanate_RT2 7.946366 9.189063 8.782751 8.48205 6.576942 8.590553 INCHIKEY:JWZXKXIUSSIAMR-UHFFFAOYSA-N C 3H 2N 2S 2 130 7.08 0.001005272 Bovolide_RT6 8.76293 8.374072 9.214887 8.881665 9.150963 8.712623 8.783981 8.934694 8.575153 8.534011 8.190413 8.732931 8.898054 8.932326 8.730151 8.775278 INCHIKEY:MTQPZHNZYWAXEH-JXMROGBWSA-N C 11H 16O 2 180.1 3.05 0.104692265 (S)-N-(1-Amino-3-methyl-1-oxobutan-2-yl)-1-(5-fluoropentyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide_RT4 8.500449 8.46409 INCHIKEY:JPKXVUNTSWGYKJ-SFHVURJKSA-N C 20H 26F 2N 4O 2 392.2 24.23 0.5581716 trans-p-Menthane-7,8-diol 8-glucoside_RT2 8.211295 8.089231 7.956472 5.980188 6.710015 8.056078 8.252032 8.131548 INCHIKEY:KMNHZNJPIOZBEM-UHFFFAOYNA-N C 16H 30O 7 334.2 8.12 0.00547067 3beta-Hydroxypregn-5-en-20-one sulfate_RT1 6.201524 6.787169 8.327894 7.047607 7.207661 7.10197 6.736407 6.498353 6.710372 INCHIKEY:DIJBBUIOWGGQOP-VUCNLTLINA-N C 21H 32O 5S 396.2 1.56 0.078006506 Mevalonic acid 5-pyrophosphate 8.078577 5.282732 INCHIKEY:SIGQQUBJQXSAMW-LURJTMIESA-N C 6H 14O 10P 2 308 8.14 0.4831749 Dioxydemeton-S-methyl_RT3 7.910821 7.788423 7.030315 6.976902 7.929599 8.184798 7.783198 7.735031 7.433782 7.204468 7.864759 7.411748 8.166242 6.801235 7.360836 7.818836 7.186331 6.93773 INCHIKEY:PZIRJMYRYORVIT-UHFFFAOYSA-N C 6H 15O 5PS 2 262 9.83 0.002052776 Gluten exorphin A5 8.233562 8.369497 8.38046 7.918953 8.36657 8.308817 8.354708 8.575642 INCHIKEY:SBTRTGWXCQVLKM-UHFFFAOYSA-O C 29H 38N 5O 9 600.3 7.14 0.05070564 2-methylbacteriohopane-32,33,34,35-tetrol 9.728195 9.829538 8.686704 7.071539 6.989216 10.47519 10.46201 9.371889 10.26495 10.54715 9.9904 8.913879 9.941444 10.24266 7.23196 INCHIKEY:PUIJQPKZJCMHTP-VNTKYKRPSA-N C 36H 64O 4 560.5 1.49 2.62E-09 Cer(d18:1/26:1(17Z))_RT2 8.47181 INCHIKEY:RBWQERGGVBSKJY-BWFPRIDFSA-N C 44H 85NO 3 675.7 10.91 0.46627465 Valyl-Valine_RT4 7.649663 INCHIKEY:KRNYOVHEKOBTEF-UHFFFAOYSA-N C 10H 20N 2O 3 216.1 4.41 0.46627465 Arginyl-Phenylalanine_RT4 8.657417 8.943706 9.132254 8.554315 7.974133 8.371656 9.037106 6.693407 7.752463 6.473033 8.71185 8.974846 9.07563 8.143789 8.135674 INCHIKEY:PQBHGSGQZSOLIR-UHFFFAOYSA-N C 15H 23N 5O 3 321.2 5.56 0.2464982 Prunin 6''-O-gallate 6.248575 7.284313 INCHIKEY:UNTKZTADYPALEE-UHFFFAOYSA-N C 28H 26O 14 586.1 7.82 0.5045047 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid_RT2 7.336044 5.565907 8.281808 8.913296 9.188556 7.866248 8.843719 9.20386 INCHIKEY:XUQXZROVMZNKPO-UHFFFAOYNA-N C 11H 14O 4 210.1 3.85 4.72E-08 3,4-Dihydroxymandelaldehyde_RT6 9.31601 INCHIKEY:YUGMCLJIWGEKCK-UHFFFAOYSA-N C 8H 8O 4 168 8.73 0.46627465 4-Methylumbelliferone 7.087944 6.468 6.660771 7.256185 6.761254 6.786431 7.810144 INCHIKEY:HSHNITRMYYLLCV-UHFFFAOYSA-N C 10H 8O 3 176 8.49 0.52129596 Licorice glycoside D1 7.773376 7.395243 6.737988 7.862774 8.242585 7.924579 7.570595 7.493119 7.729624 INCHIKEY:KDXWZGOCBQGWEB-KGVSQERTNA-N C 35H 36O 15 696.2 9.83 0.012439649 7-Acetoxy-7,8-dihydroiodovulone I 6.529941 8.493887 7.908192 8.305503 8.542454 8.564847 8.447599 8.438325 8.489711 8.385587 6.706581 8.489195 8.300181 8.385866 INCHIKEY:PHLDSBOKGDMUEL-WAALSUGPSA-N C 23H 33IO 6 532.1 9.84 2.97E-13 3'-Methoxydihydroformononetin_RT6 7.458241 7.980595 7.978272 6.744744 8.746644 7.692113 6.080754 8.334787 7.847067 8.87106 8.145541 8.406492 6.017489 6.951013 INCHIKEY:SDVPVQSRXRGBGT-UHFFFAOYSA-N C 17H 16O 5 300.1 9.5 0.01683332 Palmitoyl glucuronide 6.054791 7.342557 6.873637 5.739703 6.216431 6.342878 6.77996 7.24915 6.206439 7.339042 INCHIKEY:QFUQXEVPTHAOHS-SXFAUFNYSA-N C 22H 42O 7 418.3 1.6 4.25E-04 4,6,3',4'-Tetramethoxyaurone_RT2 6.877015 8.652549 8.37786 8.521971 9.309832 INCHIKEY:CVKDSGICIOMAGA-UHFFFAOYSA-N C 19H 18O 6 342.1 3.25 0.026873747 Lorazepam 7.908098 5.475853 7.988424 8.238381 8.164965 6.306042 INCHIKEY:DIWRORZWFLOCLC-UHFFFAOYNA-N C 15H 10Cl 2N 2O 2 320 8.3 2.12E-04 Methylene thiocyanate_RT1 8.615451 8.394589 8.524299 8.499468 8.613074 INCHIKEY:JWZXKXIUSSIAMR-UHFFFAOYSA-N C 3H 2N 2S 2 130 1.67 2.96E-04 Decoyinine 5.46066 7.758814 8.268961 6.751045 6.431765 8.014806 8.345519 INCHIKEY:UZSSGAOAYPICBZ-SOCHQFKDSA-N C 11H 13N 5O 4 279.1 5.51 0.021252561 Simulanoquinoline 7.822144 7.652564 8.116514 INCHIKEY:NUVWARFQHKLGOS-UHFFFAOYNA-N C 37H 34N 2O 7 618.2 6.94 0.6227124 Glucosylisomaltol 6.999862 6.215573 7.721262 7.158462 7.655386 6.485425 4.792741 7.784916 7.615988 7.785204 4.609818 7.579535 7.588925 7.548781 6.813924 7.197815 7.491284 7.89159 7.839536 7.995819 INCHIKEY:RRYYNIJTMYUJDC-UHFFFAOYNA-N C 12H 16O 8 288.1 9.04 2.31E-05 1alpha,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1alpha,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol 7.225632 7.565267 7.419591 7.567233 7.443084 6.750215 7.327324 7.355159 7.195762 INCHIKEY:YPRINIPOAYJRRI-GGYAEFIASA-N C 27H 31F 7O 2 520.2 7.24 0.002784743 3-Hydroxy-8,9-dimethoxycoumestan_RT1 7.407023 8.206341 8.324333 7.88106 8.206649 6.615417 8.135734 8.050356 7.729605 8.043272 8.291539 8.164119 INCHIKEY:PKLPURDVDNBFCI-UHFFFAOYSA-N C 17H 12O 6 312.1 7.29 1.74E-06 2-Hydroxy-4-imino-2,5-cyclohexadienone_RT2 7.706548 INCHIKEY:FYWMPJHTFWPBOS-UHFFFAOYSA-N C 6H 5NO 2 123 5.56 0.46627465 2-Methoxyestradiol-17beta 3-sulfate 7.755079 7.358612 7.121511 6.560356 7.015463 7.763802 6.897617 7.755362 5.416611 9.35611 6.6501 6.061072 INCHIKEY:HKVMUVAMCRTTDB-SSTWWWIQSA-N C 19H 26O 6S 382.1 8.45 0.020302422 Glycerol tripropanoate_RT1 7.951647 8.55613 9.474478 8.339841 8.404372 8.922549 8.436596 8.396018 INCHIKEY:YZWRNSARCRTXDS-UHFFFAOYSA-N C 12H 20O 6 260.1 1.68 0.5104402 Dicyclohexyl disulfide_RT7 8.668237 8.820438 8.897985 7.904478 8.748974 8.334307 8.78774 7.687559 7.740308 8.358166 8.619318 8.248756 8.558416 8.120028 7.806165 7.761852 INCHIKEY:ODHAQPXNQDBHSH-UHFFFAOYSA-N C 12H 22S 2 230.1 21.84 0.08474128 (-)-1-Methylpropyl 1-propenyl disulfide_RT7 8.471984 8.853596 8.58461 8.303238 7.023929 6.008632 6.242872 9.164569 8.736857 8.682038 7.77048 6.165236 8.536931 8.568553 8.871462 6.440572 7.174223 INCHIKEY:IOVUOUZQSDBAQN-GQCTYLIANA-N C 7H 14S 2 162.1 27.54 0.002067633 Pymetrozin_RT1 8.662007 8.855305 9.086874 6.591903 8.455979 6.864365 8.760857 8.576017 9.476299 7.612223 8.593554 7.659205 INCHIKEY:QHMTXANCGGJZRX-WUXMJOGZSA-N C 10H 11N 5O 217.1 6.47 0.019538965 Cefditoren 6.419671 6.485895 6.698017 7.810249 6.940302 7.217222 6.736293 6.97021 6.698122 6.546992 6.01174 7.275585 7.743506 6.0133 7.519365 INCHIKEY:KMIPKYQIOVAHOP-YLGJWRNMSA-N C 19H 18N 6O 5S 3 506.1 9.19 0.41503415 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone_RT1 8.297354 8.489937 8.658825 INCHIKEY:AAANZTDKTFGJLZ-UHFFFAOYSA-N C 19H 18O 6 342.1 2.15 4.94E-07 10-Hydroxy-8-nor-2-fenchanone glucoside_RT3 8.704217 INCHIKEY:PDFITCQLYDDVKZ-UHFFFAOYSA-N C 15H 24O 7 316.2 11.26 0.46627465 Alloxan 7.103387 5.761596 INCHIKEY:HIMXGTXNXJYFGB-UHFFFAOYSA-N C 4H 2N 2O 4 142 8.09 0.4977395 Metenamine_RT4 9.260188 9.372486 9.302207 9.360417 9.71945 9.602812 9.589109 9.187416 10.04771 9.531439 9.419687 9.107958 9.623916 9.618838 10.467 9.385713 9.357656 9.227589 9.505771 9.453973 9.581068 9.453231 9.492083 INCHIKEY:VKYKSIONXSXAKP-UHFFFAOYSA-N C 6H 12N 4 140.1 6.38 0.19361468 cis,cis-Muconic acid_RT2 8.00298 8.184106 INCHIKEY:TXXHDPDFNKHHGW-CCAGOZQPSA-N C 6H 6O 4 142 6.43 0.54889196 Methiochlor 7.177517 INCHIKEY:LBWJWHHOEQICIL-UHFFFAOYSA-N C 16H 15Cl 3S 2 376 20.85 0.46627465 Ala-Ile_RT1 8.352339 INCHIKEY:ZSOICJZJSRWNHX-ACZMJKKPSA-N C 9H 18N 2O 3 202.1 3.27 0.46627465 Quercetin 3,4'-di-O-sulfate 7.474946 7.028405 INCHIKEY:MUUFJLJGMRBUTO-UHFFFAOYSA-N C 15H 10O 13S 2 462 8.94 0.52917135 N2-Galacturonyl-L-lysine 8.616067 8.288918 7.751484 6.404908 8.581698 8.548998 INCHIKEY:HFIFPDNTHBGIPX-UHFFFAOYNA-N C 12H 22N 2O 8 322.1 4.19 0.045554392 Cluster of Asparaginyl-Histidine 9.302607 9.146914 8.909441 8.144186 7.71327 7.550989 9.284349 9.304411 7.160686 7.484045 7.60505 7.255132 9.050662 9.188293 9.022487 7.977435 8.315799 7.31038 9.447846 8.860938 9.360667 8.392892 8.785603 8.497721 INCHIKEY:FFMIYIMKQIMDPK-UHFFFAOYSA-N C 10H 15N 5O 4 269.1 8.74 0.002752065 Homolanthionine_RT1 8.287202 8.262271 8.677672 8.697997 INCHIKEY:CMACTJDDABKNPX-UHFFFAOYSA-N C 8H 16N 2O 6S 268.1 2.24 0.016417854 Ethyl 5-oxotetrahydro-2-furancarboxylate_RT4 8.951542 9.004313 8.913294 8.8638 9.00273 8.563505 8.719357 9.367857 9.08213 8.92568 8.614759 8.581297 9.660743 8.943735 8.624221 6.106583 7.996307 8.987209 INCHIKEY:MJQGWRVDIFBMNW-UHFFFAOYSA-N C 7H 10O 4 158.1 27.82 0.364184 Serratamic acid_RT2 8.758235 8.070265 8.267899 7.292983 7.824086 8.37478 8.641051 8.580726 8.670115 8.802699 9.1439 8.537983 8.389349 8.567058 8.889676 8.686794 6.576666 8.682669 8.415296 8.497752 7.144442 6.910959 7.127499 INCHIKEY:NDDJIMSGSZNACM-QWRGUYRKSA-N C 13H 25NO 5 275.2 5.79 0.13244918 MLS001141047-01!1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide_RT1 7.720529 7.360291 INCHIKEY:NQYBAQKNRIOTBU-PMACEKPBSA-N C 23H 35FN 4O 3S 466.2 1.79 0.53499466 (+)-12a-Hydroxypachyrrhizone 7.374536 7.657774 7.625154 7.189944 8.388727 INCHIKEY:DDGYXSWHWAQNRQ-UHFFFAOYNA-N C 20H 14O 8 382.1 9 0.4049717 8-Demethylsideroxylin_RT7 8.204608 9.054038 8.275897 8.713824 INCHIKEY:VQCXCCMCKDSXMQ-UHFFFAOYSA-N C 17H 14O 5 298.1 9.74 0.13059068 Rutarin 7.869398 8.521734 8.377452 8.025077 7.534917 6.664662 8.364774 7.334742 6.842629 8.549971 7.975689 8.504304 8.121619 7.720057 8.133443 7.191262 7.2843 7.548002 INCHIKEY:JWWFVRMFYKPZNE-UHFFFAOYNA-N C 20H 24O 10 424.1 6.2 0.029693875 Pelargonidin 3-glucoside-5-(6''-acetylglucoside) 8.112255 8.170264 8.225169 8.048395 8.164411 7.629735 6.866109 6.865709 7.844606 7.277539 7.663014 INCHIKEY:WHGIHNHKFKWHED-MEDDCGNXSA-O C 29H 33O 16 637.2 8.94 2.22E-04 N-[[[4-[[5-(Dimethylamino)-1-oxopentyl]amino]phenyl]amino]thioxomethyl]-4-(1,1-dimethylethyl)benzamide_RT1 7.882278 7.618405 INCHIKEY:BVJSXSQRIUSRCO-UHFFFAOYSA-N C 25H 34N 4O 2S 454.2 1.8 0.5422758 Tiocarbazil_RT3 7.571918 7.869842 7.571991 7.505053 8.084893 7.953651 7.47997 INCHIKEY:PHSUVQBHRAWOQD-UHFFFAOYSA-N C 16H 25NOS 279.2 21.14 0.5948539 Ser-Glu 7.65104 7.475292 5.989307 7.689201 7.3976 7.064118 6.974388 7.505479 7.446831 8.52837 6.105714 6.357625 INCHIKEY:LAFKUZYWNCHOHT-CRCLSJGQSA-N C 8H 14N 2O 6 234.1 8.52 0.002067138 2-Methoxyestradiol-3-methylether 6.660604 6.307389 6.89817 6.909535 8.051739 7.431918 8.118196 6.646542 6.827563 6.215242 INCHIKEY:AVCFXYYRWRZONV-BKRJIHRRSA-N C 20H 28O 3 316.2 1.5 0.061639003 Oolongtheanin_RT2 7.946767 6.945889 6.292336 8.776025 9.370926 9.497451 9.602454 9.438049 9.602322 9.920584 INCHIKEY:BEHKEBMWHIDHDT-UHFFFAOYSA-N C 36H 28O 17 732.1 2.57 0.001766206 .epsilon.-(2,4-Dinitrophenyl)-L-lysine, butyl ester_RT2 6.068895 6.211997 7.700995 6.355114 6.138837 6.497785 6.490755 6.737079 6.087461 6.869717 INCHIKEY:QFDPLSZXYHWIKE-UHFFFAOYSA-N C 16H 24N 4O 6 368.2 1.54 0.19797651 Cluster of Carboxy-ibuprofen_RT1 5.961444 6.95275 6.311932 8.950382 6.92423 8.259316 8.832015 INCHIKEY:DIVLBIVDYADZPL-UHFFFAOYNA-N C 13H 16O 4 236.1 2.19 0.015962392 3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT2 9.068566 9.458968 9.163674 8.216818 8.137524 8.188241 9.171422 9.135174 8.242925 7.64076 7.760439 7.781096 9.024834 9.388414 8.546151 6.514305 7.239935 9.317049 9.082198 9.169076 7.280518 INCHIKEY:IFHBLQSSJDMWJS-DLBNBXSVSA-N C 21H 20O 13S 512.1 6.36 2.16E-07 Methyl 7-epi-12-hydroxyjasmonate glucoside_RT1 6.002925 8.533621 8.628671 8.087784 7.033191 6.88261 8.309704 8.847073 INCHIKEY:AJWIFVNLXHFTFD-NSCUHMNNNA-N C 19H 30O 9 402.2 3.76 0.006971736 2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde 7.516624 7.587293 7.414807 7.889368 8.254721 8.271196 7.871195 7.230175 8.425385 8.277208 8.177438 7.621873 7.313192 5.576756 8.227445 8.155128 7.694615 7.107276 7.172678 7.277974 8.617941 8.038366 7.918878 INCHIKEY:XDRGCZAFSAFSLR-UHFFFAOYSA-N C 8H 9NO 135.1 1.5 0.04273531 Methylene thiocyanate_RT3 8.397553 8.553559 8.375073 8.388331 7.675185 8.49233 8.624544 8.810364 INCHIKEY:JWZXKXIUSSIAMR-UHFFFAOYSA-N C 3H 2N 2S 2 130 7.83 4.36E-06 Methylthiomethyl 2-methylbutanethiolate_RT1 9.132746 9.269542 8.219753 8.287916 9.370354 9.04118 6.880081 8.651314 9.321862 9.049803 9.2243 6.490161 8.413652 8.985755 9.203564 8.194256 INCHIKEY:AYTNIMHIGAUCEN-UHFFFAOYNA-N C 7H 14OS 2 178 7.29 6.37E-05 Flavidulol C 7.957574 7.997769 8.171977 6.384019 6.193421 6.314666 8.254496 7.883907 6.849944 6.139456 7.996716 7.81986 7.010782 7.777589 8.343171 8.584542 6.015479 6.294317 INCHIKEY:FFUHECWLQYKEQO-SISZSTKXSA-N C 34H 42O 4 514.3 1.55 2.82E-07 8-Oxoguanine_RT2 5.94091 7.932103 8.294076 8.633935 8.727477 5.988142 8.068923 8.697343 INCHIKEY:UBKVUFQGVWHZIR-UHFFFAOYSA-N C 5H 3N 5O 2 165 5.81 0.02849149 3-hexynoic acid_RT5 8.163431 INCHIKEY:JHBKYZNFFMIFDA-UHFFFAOYSA-N C 6H 8O 2 112.1 15.99 0.46627465 Quinic acid_RT5 9.003217 8.575135 8.46339 7.368018 8.430145 6.179468 INCHIKEY:AAWZDTNXLSGCEK-RKGSPJAZSA-N C 7H 12O 6 192.1 26.56 0.11678364 Lesquerolic acid 7.335855 7.817532 7.481488 6.484613 6.026751 6.354961 7.434068 6.070805 6.075164 6.830362 5.620053 6.235678 5.755472 INCHIKEY:OONXYOAWMIVMCI-KAMYIIQDSA-N C 20H 38O 3 326.3 1.46 0.005960677 Menthyl ethylene glycol carbonate_RT3 8.101652 6.445559 INCHIKEY:JFKCVAZSEWPOIX-UHFFFAOYNA-N C 13H 24O 4 244.2 6.01 0.49284372 1,2,10-Trihydroxydihydro-trans-linalyl oxide 7-O-beta-D-glucopyranoside_RT2 6.824163 7.728963 7.17608 6.824327 6.572842 7.487117 6.898197 6.953991 6.935376 INCHIKEY:RYNMENUEBZLOQZ-UHFFFAOYNA-N C 16H 30O 10 382.2 5.7 0.6708024 L-Galactose_RT7 8.215137 INCHIKEY:WQZGKKKJIJFFOK-DHVFOXMCSA-N C 6H 12O 6 180.1 17.41 0.46627465 Argininosuccinic acid 7.612826 7.452408 6.646039 7.685974 7.675608 7.574836 8.117101 8.123078 8.128783 7.698899 7.595532 INCHIKEY:KDZOASGQNOPSCU-WDSKDSINSA-N C 10H 18N 4O 6 290.1 9.28 4.92E-04 4,5-Dihydro-drospirenone-3-sulfate_RT1 8.637379 7.315902 INCHIKEY:ZHIWICDXDMTIEM-TYRGJQATNA-N C 24H 34O 5S 434.2 1.93 0.49811643 Formononetin 7-(6''-methylmalonylglucoside) 7.926424 7.941615 7.879331 7.141261 8.031728 7.864397 7.994359 6.691334 8.32346 8.158147 8.557171 6.218217 6.527631 7.855823 8.338371 7.193246 6.853903 6.667614 INCHIKEY:DQNRUSGVMUYAHO-UHFFFAOYNA-N C 26H 26O 12 530.1 8.76 0.026639655 Kuhlmannin_RT6 8.671377 INCHIKEY:ABUBCBFUQXIEAU-UHFFFAOYSA-N C 17H 14O 5 298.1 9.02 0.46627465 S-(2,3,4-Trihydroxybutyl)mercapturic acid_RT1 8.426795 8.194494 8.201139 7.911376 8.126695 9.080682 INCHIKEY:QGRUOXFPDCTBCA-KKMMWDRVSA-N C 9H 17NO 6S 267.1 2.39 9.65E-04 Sevelamer_RT9 9.948462 INCHIKEY:ZNSIZMQNQCNRBW-UHFFFAOYSA-N C 6H 12ClNO 149.1 11.73 0.46627465 NCGC00384922-01!(2R,3R,4S,5S,6R)-2-octoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol_RT1 8.650113 5.669138 INCHIKEY:IBSNNVHJJNLMJW-BMVMOQKNSA-N C 19H 36O 10 424.2 1.87 0.48222607 Asp-Ser-Arg_RT2 6.442785 7.762222 6.847359 6.425457 7.530559 6.484193 6.608401 6.419021 INCHIKEY:ZBYLEBZCVKLPCY-UHFFFAOYSA-N C 13H 24N 6O 7 376.2 5.67 0.75770384 2-Aminobenzimidazole_RT1 8.558755 8.920699 8.387925 8.90454 8.935846 8.927988 8.905275 8.537313 8.759436 9.525735 9.521102 8.487583 8.984493 8.953879 INCHIKEY:JWYUFVNJZUSCSM-UHFFFAOYSA-N C 7H 7N 3 133.1 1.96 0.23762421 Phosphoric acid_RT1 6.919784 8.954458 8.476659 8.746782 8.481008 5.657288 7.406636 6.113682 8.231761 INCHIKEY:NBIIXXVUZAFLBC-UHFFFAOYSA-N H 3O 4P 98 16.06 0.009402375 4'-Hydroxy-5,7-dimethoxy-4-phenylcoumarin_RT3 6.134875 7.408437 7.281251 8.580607 8.804864 7.687438 7.326664 9.020786 7.662639 9.164482 INCHIKEY:ZCQHGWFKCJPSTB-UHFFFAOYSA-N C 17H 14O 5 298.1 7.55 0.759841 Cluster of 5-Butyltetrahydro-2-oxo-3-furancarboxylic acid_RT2 8.850105 9.970467 10.14875 8.700985 9.83317 9.802526 8.923922 9.29537 9.303497 9.759393 9.375025 9.365817 9.419156 8.889904 9.860708 9.564771 9.3978 8.973341 9.335804 9.950981 10.09442 8.702154 9.771634 9.739413 INCHIKEY:XCIYLBHMPNYNTF-UHFFFAOYNA-N C 9H 14O 4 186.1 5.5 0.8334499 PyroGlu-Ser-Arg_RT1 6.347425 5.834821 6.06468 6.843061 6.596403 6.604889 7.054986 6.971372 6.815844 6.748373 6.345701 5.898954 6.98151 6.428934 5.72249 6.188453 6.847164 6.828173 INCHIKEY:WRHLUOQLHYDXFI-UHFFFAOYSA-N C 14H 24N 6O 6 372.2 8.59 0.03149765 5-Phenyl-1H-tetrazole_RT5 9.657292 9.654301 9.715666 INCHIKEY:MARUHZGHZWCEQU-UHFFFAOYSA-N C 7H 6N 4 146.1 26.95 0.12709638 Orciprenaline-3-O-sulfate_RT1 7.204468 6.711624 7.449473 7.669808 6.601439 INCHIKEY:IJWHPUWEGCYHMQ-UHFFFAOYNA-N C 11H 17NO 6S 291.1 6.11 0.5457265 Orcein_RT2 5.832216 7.000117 8.458246 8.393197 5.498198 8.340693 7.011433 7.961007 8.533317 8.409757 7.557259 7.954391 7.200685 6.605949 7.21208 8.121226 INCHIKEY:VPEASJIRGSVXBF-UHFFFAOYSA-N C 28H 24N 2O 7 500.2 5.31 0.08278504 Dinoseb acetate_RT2 8.971366 8.849943 8.675388 8.135571 9.051873 INCHIKEY:RDJTWDKSYLLHRW-UHFFFAOYNA-N C 12H 14N 2O 6 282.1 2.95 3.45E-04 Gamma-Glutamyltyrosine_RT2 6.467853 7.188709 7.021133 6.349105 6.316875 8.811371 8.643588 8.316964 8.322411 8.856527 INCHIKEY:VVLXCWVSSLFQDS-QWRGUYRKSA-N C 14H 18N 2O 6 310.1 5.87 5.64E-04 4-Methoxybenzyl O-(2-sulfoglucoside)_RT2 8.032333 7.996001 4.40017 7.926643 8.11552 INCHIKEY:LILHPDXFNPJEJC-UHFFFAOYNA-N C 14H 20O 10S 380.1 10.49 0.23946185 Chrysomycin A_RT2 6.797124 6.317347 7.770798 7.452539 6.55336 6.713385 7.061752 6.883746 7.157367 7.203058 7.076244 6.452427 7.264001 7.606081 7.174603 7.146432 6.886489 7.833768 7.473067 7.211831 INCHIKEY:OMDANBMKOUVKAG-UHFFFAOYSA-N C 28H 28O 9 508.2 8.58 0.064011194 1-Acetylcyclohexyl acetate_RT1 7.078619 7.842921 7.335163 7.426834 7.556691 7.020782 7.894126 7.015301 7.344869 8.304216 8.205325 7.58448 8.151901 6.606739 6.877694 6.740399 6.827269 7.239532 7.364838 7.463196 INCHIKEY:GIFAYASOTQVRTG-UHFFFAOYSA-N C 10H 16O 3 184.1 1.67 0.15093292 Artocommunol CA 7.168179 7.576233 7.223363 6.156855 7.077411 INCHIKEY:MWXGNEFXTSBFQH-UHFFFAOYSA-N C 26H 24O 6 432.2 6.01 7.57E-06 Dicyclohexyl disulfide_RT5 8.627493 8.739914 8.389374 INCHIKEY:ODHAQPXNQDBHSH-UHFFFAOYSA-N C 12H 22S 2 230.1 11.6 0.029093439 2-Methylpropyl 3-oxobutanoate_RT1 5.955754 6.677196 6.085043 6.518865 7.98667 6.820953 6.170918 6.702725 6.520496 7.698638 6.691576 6.816664 6.185585 6.61615 6.495743 7.053881 INCHIKEY:ZYXNLVMBIHVDRH-UHFFFAOYSA-N C 8H 14O 3 158.1 1.56 0.6213283 [1,1'-Biphenyl]-4-methanol, 2-fluoro-4'-[[4-(4-pyridinylmethyl)-1-piperazinyl]methyl]-.alpha., .alpha.-bis(trifluoromethyl)- 7.874426 8.052501 INCHIKEY:KVHKWAZUPPBMLL-UHFFFAOYSA-N C 26H 24F 7N 3O 527.2 8.61 0.5491341 Kiwiionoside_RT2 6.706399 7.242206 7.37153 6.605603 7.534106 7.77497 6.938233 6.630559 7.409333 6.552824 7.815153 6.566888 6.744854 7.197576 7.476443 7.811956 6.736834 INCHIKEY:SGUOENJPMRQEMJ-AATRIKPKNA-N C 19H 34O 9 406.2 5.93 0.037784822 MLS000563049-01! 6.132095 6.188762 6.67777 5.540386 7.904449 INCHIKEY:FSCPLBXCTGZFSA-QKYBYQKWSA-N C 22H 23NO 8 429.1 8.99 0.6318749 Artonol C 8.62539 8.117037 7.24641 8.349202 7.478015 7.777547 7.745036 7.848094 8.211573 8.244091 8.441832 7.21728 7.52869 5.131604 8.262814 8.3107 8.270214 8.374094 7.601016 8.145533 8.499462 8.270092 INCHIKEY:JVLAUHJNDLMVDW-UHFFFAOYNA-N C 30H 28O 7 500.2 9.26 0.26073068 Met-Glu-Lys 7.036987 6.564673 INCHIKEY:VZBXCMCHIHEPBL-UHFFFAOYSA-N C 16H 30N 4O 6S 406.2 5.59 0.5275691 2-(Methylthiomethyl)-3-phenyl-2-propenal_RT1 7.294095 7.755867 7.615316 7.413916 8.035841 7.569966 5.871186 7.212167 7.137776 6.364141 6.402499 7.434883 7.513263 5.69342 INCHIKEY:QJDHQEQDIWDMOT-YRNVUSSQSA-N C 11H 12OS 192.1 2.92 0.055742536 (6RS)-22-oxo-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-oxo-23,24,25,26,27-pentanorcholecalciferol 6,19-sulfur dioxide adduct_RT3 7.608206 8.451809 8.460925 8.385949 8.321274 8.333532 6.743535 8.07685 7.073 6.604512 8.505212 8.285011 8.27233 8.422483 6.522825 7.645063 8.27251 8.359205 8.67012 6.987546 6.123184 INCHIKEY:QPAPCSSCGKZVEI-RMZXUFQGSA-N C 22H 32O 4S 392.2 8.38 0.109751135 Protogonyautoxin I 7.408815 7.45672 7.574966 7.580306 6.167387 7.355692 7.326115 6.868332 7.656587 7.567184 INCHIKEY:OKSSKVHGKYJNLL-UHFFFAOYNA-N C 10H 17N 7O 11S 2 475 9.58 0.012297467 MLS000563514-01!2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy-3,6-dimethylbenzoic acid_RT5 8.553109 8.41515 8.653349 8.805425 7.171855 8.565413 8.610442 8.655201 7.974522 8.6079 8.537875 8.681513 INCHIKEY:NMKBRSYSHBPUPY-UHFFFAOYSA-N C 19H 20O 7 360.1 9.82 0.00533262 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol_RT2 6.683863 7.073229 6.991286 6.293759 7.250873 6.983133 7.052336 7.033433 7.190586 6.33513 6.860265 7.213672 7.471128 6.173253 6.235929 7.209027 7.283868 7.083872 INCHIKEY:PHLKBLKTWMSFGF-UHFFFAOYNA-N C 8H 18OS 2 194.1 6.72 0.39047936 N-Salicyloylaspartic acid_RT2 8.796071 8.776923 8.356431 8.117048 8.696852 8.549717 8.368144 INCHIKEY:JMJWCANHASMNST-UHFFFAOYSA-N C 11H 11NO 6 253.1 7.93 0.004275699 Metenamine_RT7 9.119648 INCHIKEY:VKYKSIONXSXAKP-UHFFFAOYSA-N C 6H 12N 4 140.1 26.06 0.46627465 Dihyroxy-1H-indole glucuronide I_RT3 9.006343 INCHIKEY:IAHCDPVIVIKDFJ-DIACKHNESA-N C 14H 15NO 8 325.1 5.66 0.46627465 formyl 2Z,4E,6Z-decatrienoate_RT2 8.272677 INCHIKEY:DLNQRJFVXCCDKL-BGDVVUGTSA-N C 11H 16O 2 180.1 1.46 0.46627465 Cluster of D-Pipecolic acid_RT2 8.091894 8.897089 7.520706 8.269191 8.516687 8.155393 8.031599 8.058084 8.473186 8.301635 7.089196 8.797626 8.649558 8.309474 8.50918 6.814856 8.272261 6.521095 8.321351 5.661398 8.510767 7.049312 8.730727 8.676934 INCHIKEY:HXEACLLIILLPRG-RXMQYKEDSA-N C 6H 11NO 2 129.1 6.3 0.6054258 MLS001332652-01!Flunisolide3385-03-3_RT2 7.330767 6.996013 6.804535 7.689331 7.064993 7.033654 6.704207 7.086999 7.422452 7.135831 7.219113 7.3214 6.997964 6.883711 7.430052 7.241723 7.134197 7.182484 7.347481 6.601542 6.561095 7.487915 7.537216 7.591989 INCHIKEY:XSFJVAJPIHIPKU-CCRGDLLISA-N C 24H 31FO 6 434.2 8.58 0.21532395 5-Nitrobarbituric acid 7.113613 7.50514 INCHIKEY:ABICJYZKIYUWEE-UHFFFAOYSA-N C 4H 3N 3O 5 173 7.51 0.5328018 3beta-Hydroxypregn-5-en-20-one sulfate_RT2 7.780024 INCHIKEY:DIJBBUIOWGGQOP-VUCNLTLINA-N C 21H 32O 5S 396.2 5.6 0.46627465 Trifluoroacetic acid_RT2 7.323081 6.817582 9.270015 7.727894 8.632689 8.231838 9.445016 6.291606 6.192895 8.464846 7.217087 INCHIKEY:DTQVDTLACAAQTR-UHFFFAOYSA-N C 2HF 3O 2 114 3.96 0.56819624 Tithonine_RT8 8.889329 8.457978 INCHIKEY:QPWBUKXPEDEBQI-UHFFFAOYSA-N C 17H 14O 5 298.1 10.78 0.53014505 (S,S)-(-)-Hydrobenzoin_RT2 8.358084 8.22463 6.535612 INCHIKEY:IHPDTPWNFBQHEB-KBPBESRZSA-N C 14H 14O 2 214.1 23.75 0.5863517 Quercetin 3-(2''-galloylglucoside)_RT1 7.675087 6.554892 7.85843 7.592652 6.687171 INCHIKEY:PXGWEUQZDRUMRE-PJXITAIUSA-N C 28H 24O 16 616.1 8.53 0.39239255 3-Hydroxy-4,6-heptadiyne-1-yl 1-glucoside_RT1 6.890307 7.501213 7.758289 7.316849 6.783703 6.388239 5.162066 6.526025 7.227993 5.989056 INCHIKEY:JCEVIZQLLKDJRQ-UHFFFAOYNA-N C 13H 18O 7 286.1 5.75 0.011160039 Pimelylcarnitine_RT4 7.667777 7.980458 8.143264 8.17115 8.112813 7.739574 8.237021 6.823008 6.044409 6.068499 6.937753 8.298059 6.141942 6.200536 7.572837 7.815509 6.655331 6.53262 6.440636 INCHIKEY:AUWRHMAICBSXMC-NSHDSACASA-N C 14H 25NO 6 303.2 20.94 0.20429619 3-Methylpyrrolo[1,2-a]pyrazine_RT3 9.771927 9.356882 10.00531 9.115284 9.893794 9.288598 9.510451 10.23211 9.394596 9.167552 9.163457 INCHIKEY:HSNADAQXGQFCHK-UHFFFAOYSA-N C 7H 7N 3 133.1 6.7 0.20708121 (R)-Byakangelicinn 2'-(3-methylbutanoate)_RT2 8.380099 INCHIKEY:BMKRDVAEOSDNPJ-UHFFFAOYNA-N C 22H 26O 8 418.2 8.98 0.46627465 Enantiomultijugin 8.162799 8.141305 8.068897 7.567667 7.997182 7.437611 6.783031 7.229709 7.824806 6.778523 7.901024 8.451164 8.141511 7.984797 INCHIKEY:XMJHOTVIJNLONQ-XLSWHLDHSA-N C 24H 22O 7 422.1 8.75 1.07E-06 Eriodictyol 7,3'-dimethyl ether 4'-prenyl ether_RT2 7.948245 7.874141 7.706151 6.848026 6.903156 7.515938 6.627133 7.263822 6.755139 6.546209 7.391796 6.70225 7.351639 7.483699 6.83327 7.000634 7.187322 7.08849 INCHIKEY:QWIIYBSNKMRSLQ-UHFFFAOYSA-N C 22H 24O 6 384.2 7.85 0.006177672 Asparaginyl-Arginine_RT6 8.225197 INCHIKEY:NPDLYUOYAGBHFB-UHFFFAOYSA-N C 10H 20N 6O 4 288.2 12.22 0.46627465 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin_RT1 8.29127 7.55388 INCHIKEY:QQBNLTZXJHZJJD-UHFFFAOYSA-N C 10H 16S 2 200.1 1.88 0.5143163 4-Methoxybenzyl O-(2-sulfoglucoside)_RT1 9.797661 9.925882 8.858381 10.35591 10.19321 10.18715 9.902641 9.294166 10.06791 9.898761 9.864608 9.975464 9.754003 9.506304 9.683596 9.406135 9.41642 9.494049 10.11599 10.57212 10.09092 10.10864 10.04772 INCHIKEY:LILHPDXFNPJEJC-UHFFFAOYNA-N C 14H 20O 10S 380.1 9.25 0.6396726 NCGC00180523-02!4,8-dihydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one_RT2 6.660576 7.876801 6.669741 7.436725 7.960705 INCHIKEY:NXSUIALRPVXVTA-UHFFFAOYSA-N C 12H 14O 5 238.1 5.42 0.093347155 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose_RT1 7.326312 7.542628 7.552613 7.339972 6.736891 5.58022 7.491046 7.427131 7.532088 7.412187 7.78002 7.751559 INCHIKEY:HUEOABWGBTXQNF-LGFOQWRMNA-N C 10H 19NO 7 265.1 7.71 0.002177303 Tyr-Glu_RT1 7.732201 7.775322 INCHIKEY:PDSLRCZINIDLMU-QWRGUYRKSA-N C 14H 18N 2O 6 310.1 2.16 0.5579334 (S)-4-Hydroxymandelonitrile 8.018479 6.639087 6.690458 8.336494 7.896786 INCHIKEY:HOOOPXDSCKBLFG-SVGMAFHSNA-N C 8H 7NO 2 149 1.9 0.014245651 Flucarbazone_RT1 7.268439 7.850056 INCHIKEY:GINFBXXYGUODAT-UHFFFAOYSA-N C 12H 11F 3N 4O 6S 396 10.29 0.5214375 3-propylmalic acid_RT3 9.353036 9.506729 7.971495 8.597694 8.136397 INCHIKEY:LOLHYFQEDPGSHZ-UHFFFAOYSA-N C 7H 12O 5 176.1 8.13 0.6011501 NCGC00385208-01!(2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one 7.713543 8.139437 8.729301 7.302064 6.555553 6.247523 7.157713 7.409235 6.668068 7.093533 INCHIKEY:NBQYBZYBTNQEQG-LSDHHAIUSA-N C 15H 12O 7 304.1 7.48 2.54E-05 2S-Hydroxyoctan-3-one 6.698372 6.541852 6.728608 7.204185 6.81159 6.59748 6.861396 9.330446 7.045252 6.800618 6.782494 6.766242 6.492979 9.340805 6.681294 6.568454 6.691821 6.363358 6.719112 7.048183 7.289515 INCHIKEY:BNHJODMDMOKFFL-ZETCQYMHSA-N C 8H 16O 2 144.1 1.54 0.59257144 cis-3-Hexenyl pyruvate_RT2 8.745343 8.833054 8.878958 8.648834 9.078175 9.337017 9.220128 8.621456 8.891612 8.556894 8.700475 8.950775 8.367233 8.463732 8.831894 8.943501 9.19814 8.837038 8.599961 8.564123 INCHIKEY:LKNXTZXOBHAYSR-PLNGDYQASA-N C 9H 14O 3 170.1 2.9 0.1271089 Canescacarpin_RT2 8.092572 8.015942 7.074778 INCHIKEY:MIYTVBARXCVVHZ-APMMTJHUSA-N C 20H 18O 5 338.1 10.35 0.60178286 Propyl butyrate_RT1 8.030426 6.395082 8.371846 6.901951 INCHIKEY:HUAZGNHGCJGYNP-UHFFFAOYSA-N C 7H 14O 2 130.1 1.65 0.65370816 Sappanchalcone_RT4 8.433187 8.86122 8.984617 9.055661 8.960874 9.047311 9.137578 8.871854 8.12144 8.132437 8.898392 8.992 9.326556 8.695171 8.275758 INCHIKEY:JVGNTXGHBHMJDO-QHHAFSJGSA-N C 16H 14O 5 286.1 7.98 0.4513726 2-(4-Methyl-5-thiazolyl)ethyl octanoate_RT2 7.553019 7.657402 7.784822 7.480026 7.694082 7.679193 7.840373 7.103232 6.295571 7.185099 6.379229 7.783185 7.445113 6.951178 7.821146 7.950902 8.183226 7.271087 INCHIKEY:OGJATLSJIMPQBD-UHFFFAOYSA-N C 14H 23NO 2S 269.1 6.22 7.42E-04 7-Hydroxy-2-methylisoflavone_RT1 8.399722 8.746887 8.581613 7.933388 INCHIKEY:BBCDTCKKROIGAB-UHFFFAOYSA-N C 16H 12O 3 252.1 2.17 0.06932553 Glycolic acid decaethoxylate oleyl ether 8.559411 8.752153 8.488945 8.588486 7.91634 7.781971 7.861046 7.783164 7.313749 8.301168 8.037775 8.183731 INCHIKEY:OGLRQFPZDSHMHM-KTKRTIGZSA-N C 40H 78O 13 766.5 1.66 2.59E-08 omega-hydroxyfinasteride_RT1 8.841822 8.869026 9.267488 8.826754 9.033658 8.816267 7.821755 9.384019 8.620407 9.092941 8.716444 9.383434 9.045984 6.647376 8.868596 9.35224 9.406423 9.428185 INCHIKEY:LVMYOUOJYSDZSC-UHFFFAOYNA-N C 22H 34N 2O 3 374.3 12.32 0.58334666 Orbencarb 7.871448 7.235823 7.719151 7.961493 7.272154 5.41708 7.122025 7.517414 7.071082 7.797264 8.063525 7.040179 6.839589 7.830485 7.793994 7.20604 INCHIKEY:LLLFASISUZUJEQ-UHFFFAOYSA-N C 12H 16ClNOS 257.1 7.52 1.37E-04 2,3-Dimethyl-3-hydroxyglutaric acid_RT2 9.373027 9.53746 6.71262 9.282764 9.025207 9.640797 9.22426 9.094597 9.944403 9.208355 9.110145 9.162175 6.858971 7.051488 9.142496 INCHIKEY:CCFYMOIEFAALDH-UHFFFAOYSA-N C 7H 12O 5 176.1 3.65 0.9462848 (R)-4'-Hydroxy-3,4-dimethoxydalbergione_RT2 8.67678 7.722011 8.458191 8.338284 INCHIKEY:XQFOJEJSFFKOCN-GFCCVEGCSA-N C 17H 16O 5 300.1 3.41 0.07128084 Valeroyl salicylate_RT3 8.463418 8.302492 8.640066 6.317895 9.0845 8.834369 8.725396 8.955856 8.84262 8.738674 8.94574 8.794892 9.448392 6.392989 8.51418 8.758721 9.081633 8.889501 8.826903 8.826244 INCHIKEY:KUQQYPSWYTULKU-UHFFFAOYSA-N C 12H 14O 4 222.1 16.1 0.24072598 6-iodo-5-hydroxy-eicosa-8Z,11Z,14Z-trienoic acid gamma lactone 8.278137 7.466558 7.274185 8.870893 7.630255 8.548633 7.699046 7.335807 5.953339 8.476206 8.591063 8.699617 7.207524 7.252987 6.882836 7.861141 7.975692 7.746971 8.183843 7.586316 8.229459 8.318393 8.683532 8.74407 INCHIKEY:FCRONHVVGUHKJB-QNEBEIHSSA-N C 20H 31IO 2 430.1 9.17 0.003548448 13-PAHSA 6.087746 9.698781 INCHIKEY:XCOROKUALFOQRK-UHFFFAOYSA-N C 34H 66O 4 538.5 1.62 0.479663 Rutalinium_RT4 8.720628 INCHIKEY:YNZXAOOXQYAYLT-UHFFFAOYNA-O C 16H 20NO 4 290.1 29.54 0.46627465 4-Piperidinecarboxamide_RT2 7.527108 7.263667 7.350239 7.474807 7.13931 6.973092 7.141975 7.434039 6.075085 7.432167 7.076805 7.344374 7.00699 7.27337 6.807515 7.339136 7.467291 7.469298 7.44206 7.161759 7.090572 7.366393 7.686079 7.708409 INCHIKEY:DPBWFNDFMCCGGJ-UHFFFAOYSA-N C 6H 12N 2O 128.1 8.58 0.21437398 Sebacic acid_RT2 6.33667 6.821068 7.723167 7.087835 6.877589 6.713597 6.535356 6.363798 7.771497 6.807938 6.907378 6.087769 6.950074 INCHIKEY:CXMXRPHRNRROMY-UHFFFAOYSA-N C 10H 18O 4 202.1 5.83 0.3935725 8R-hydroxy-nonanoic acid 7.205774 6.978309 INCHIKEY:ZQGUXJLCOPSLHD-MRVPVSSYSA-N C 9H 18O 3 174.1 1.88 0.5451782 Piperenol A triacetate 7.521476 7.771068 7.645816 7.652093 7.391135 7.503919 6.258927 6.529382 6.839598 INCHIKEY:UGMVPWAZGUPKPL-UHFFFAOYNA-N C 27H 26O 10 510.2 6.55 2.37E-12 Cysteic acid, butyl ester 6.705454 6.93596 7.334525 8.046174 7.853498 7.874254 7.538951 7.908854 7.875196 INCHIKEY:SEGNSYMDXPLEKK-UHFFFAOYSA-N C 7H 15NO 5S 225.1 1.37 1.14E-10 Dioxydemeton-S-methyl_RT1 8.339766 7.946687 INCHIKEY:PZIRJMYRYORVIT-UHFFFAOYSA-N C 6H 15O 5PS 2 262 8.52 0.53269553 (1R,3S,4S,6R)-6,9-Dihydroxyfenchone 6-O-b-D-glucoside_RT1 8.185034 6.70067 6.44767 7.76095 6.499026 6.560671 6.180677 6.360353 6.858893 INCHIKEY:QZAWDTYMSDWVFW-UHFFFAOYSA-N C 16H 26O 8 346.2 1.58 0.7796148 S-D-Lactoylglutathione_RT6 7.555244 7.969768 8.110089 7.903283 8.009342 7.278257 8.6767 6.796234 8.203785 7.865535 8.773153 7.982892 INCHIKEY:DWPTUFGRYYIXHG-JYMNUSQCSA-N C 8H 13NO 6S 251 9.79 0.010092778 Marshdine_RT1 7.592628 7.561977 7.599894 8.456681 8.161779 8.429532 8.45789 8.87542 8.78376 INCHIKEY:HIDPWENUZOGSOF-UHFFFAOYSA-N C 16H 13NO 5 299.1 1.36 2.98E-12 Didanosine_RT2 8.589073 7.856062 INCHIKEY:BXZVVICBKDXVGW-NKWVEPMBSA-N C 10H 12N 4O 3 236.1 5.61 0.5144942 12-Hydroxynevirapine_RT1 7.513506 7.761051 INCHIKEY:SEBABOMFNCVZGF-UHFFFAOYSA-N C 15H 14N 4O 2 282.1 2.18 0.5435715 5-Methylthioribose 1-phosphate 7.959536 8.662889 8.71248 8.185641 8.035 7.45831 8.669404 8.559411 8.850807 8.404317 9.04277 8.842471 8.760941 INCHIKEY:JTFITTQBRJDSTL-KVTDHHQDSA-N C 6H 13O 7PS 260 10.23 0.005472158 Arginyl-Asparagine_RT5 8.23462 8.685564 8.455917 INCHIKEY:JSLGXODUIAFWCF-UHFFFAOYSA-N C 10H 20N 6O 4 288.2 11.39 0.032852735 Arginyl-Phenylalanine_RT3 8.867643 8.337692 9.042336 8.757774 8.437028 INCHIKEY:PQBHGSGQZSOLIR-UHFFFAOYSA-N C 15H 23N 5O 3 321.2 5.62 0.5154187 Epinastine 7.002452 7.495797 7.881722 6.858756 7.413396 7.641026 7.816497 7.512617 7.832555 7.542471 7.376974 7.988521 8.079772 7.521925 6.136649 INCHIKEY:WHWZLSFABNNENI-UHFFFAOYSA-N C 16H 15N 3 249.1 15.23 0.16792502 Zirconium(IV) bromide_RT2 7.993542 9.097349 7.763431 7.958048 8.062656 9.272611 8.578128 8.174647 INCHIKEY:BXCXPMIAMBTWPU-UHFFFAOYSA-N C 16H 19F 3N 2O 4 360.1 8.17 0.4650994 7-Ethylpentadecane-4,6-dione 6.597451 6.59195 7.027509 6.315924 6.974008 7.399486 6.82821 7.526264 6.648579 6.658286 7.109797 6.981572 7.416797 6.917593 6.542822 INCHIKEY:IEOQQSGEDNEZSG-UHFFFAOYSA-N C 17H 32O 2 268.2 20.85 0.15126076 Shoyuflavone A 7.89009 7.660563 8.747051 7.534344 6.352945 7.0787 7.302011 8.00161 8.237088 8.719319 8.682077 8.148634 INCHIKEY:BZUOOSAINABLAK-UHFFFAOYNA-N C 19H 14O 9 386.1 8.36 0.02146541 farnesyl triphosphate 7.322289 7.604157 INCHIKEY:QIOOKVHMPPJVHS-YFVJMOTDSA-N C 15H 29O 10P 3 462.1 8.16 0.54086417 4-Hydroxycinnamoylagmatine_RT6 8.186879 INCHIKEY:AKIHYQWCLCDMMI-VMPITWQZSA-N C 14H 20N 4O 2 276.2 11.63 0.46627465 (-)-erythro-Anethole glycol 2-glucoside 8.443079 8.592892 6.673005 8.229855 8.794794 INCHIKEY:JYWSARFDLXXOHT-UHFFFAOYNA-N C 16H 24O 8 344.1 4.67 0.02451133 5,2'-Dihydroxy-7-methoxy-6,8-dimethyl-4',5'-methylenedioxyflavan_RT7 7.947948 8.000516 7.940714 8.380246 8.326902 8.48061 INCHIKEY:OOZKPSALBMDMMI-UHFFFAOYSA-N C 19H 20O 6 344.1 21.63 3.44E-15 5-Hydroxy-7-(3-methyl-2,3-epoxybutoxy)flavanone_RT1 8.699878 8.867305 INCHIKEY:KAXKEHROISVDQR-UHFFFAOYSA-N C 20H 20O 5 340.1 2.13 0.5499737 Thr-Met-Lys_RT2 6.452732 7.61349 6.941998 6.48902 7.428106 6.514162 6.822049 6.819898 INCHIKEY:KDGBLMDAPJTQIW-UHFFFAOYSA-N C 15H 30N 4O 5S 378.2 5.67 0.8048836 2',3'-Dihydroxyacetophenone_RT1 7.100146 7.913102 5.622405 8.002205 INCHIKEY:HEJLFBLJYFSKCE-UHFFFAOYSA-N C 8H 8O 3 152 2.08 0.5708049 Hydroxyhexamide_RT2 5.467172 8.165089 8.679955 7.936483 8.637919 8.951645 5.821041 INCHIKEY:VQDAEOYLIBGCHE-UHFFFAOYNA-N C 15H 22N 2O 4S 326.1 5.14 0.05365195 Busulfan 7.387392 7.388645 INCHIKEY:COVZYZSDYWQREU-UHFFFAOYSA-N C 6H 14O 6S 2 246 8.91 0.5588053 Bis(1-methylethyl) hexanedioate_RT2 6.66433 8.143682 7.11008 6.840436 6.568045 6.864724 6.936761 6.924567 INCHIKEY:ZDQWESQEGGJUCH-UHFFFAOYSA-N C 12H 22O 4 230.2 5.72 0.4451613 Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine_RT6 7.825308 7.880746 7.939116 7.685953 7.776702 7.556903 8.091588 5.642379 8.072504 7.238948 7.527392 INCHIKEY:RQGPQWUKHADVPF-UHFFFAOYNA-N C 15H 31NS 2 289.2 21 0.041691855 Acetamide, N-[4-methyl-5-[[[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]amino]sulfonyl]-2-thiazolyl]-_RT2 7.385572 7.363465 7.102023 7.704613 6.880112 7.293474 6.531086 6.96111 7.130134 8.048066 6.015917 INCHIKEY:OZBSSKGBKHOLGA-UHFFFAOYSA-N C 15H 13F 6N 3O 4S 2 477 8.87 0.005496816 7.alpha.-(Thiomethyl)spironolactone_RT4 7.49242 6.411268 6.975549 INCHIKEY:FWRDLPQBEOKIRE-RJKHXGPOSA-N C 23H 32O 3S 388.2 5.61 0.5949952 Berbamine 7.871307 8.289789 8.253582 8.507767 8.341713 8.125247 8.309216 8.266521 8.342756 8.683496 INCHIKEY:DFOCUWZXJBAUSQ-URLMMPGGSA-N C 37H 40N 2O 6 608.3 7.07 0.61222714 Homolanthionine_RT3 6.313644 8.210662 8.911618 8.665253 8.266284 8.995395 9.006097 INCHIKEY:CMACTJDDABKNPX-UHFFFAOYSA-N C 8H 16N 2O 6S 268.1 3.64 9.47E-04 2,3,6,7-Tetrahydro-6,7-dimethylcyclopent[b]azepin-8(1H)-one 6.962973 7.28217 6.849943 7.699606 7.902234 7.929894 7.346649 5.210063 7.922531 7.105959 7.556773 7.33912 6.376904 5.524145 7.406112 7.276637 7.055727 6.380839 7.268732 8.03606 7.745939 7.601717 INCHIKEY:IWVJMIGICFUHHO-UHFFFAOYNA-N C 11H 15NO 177.1 1.54 0.02464209 Cluster of Ciglitazone_RT1 6.661467 6.929625 8.13958 7.046626 6.763205 6.270836 6.962229 8.033103 6.761192 6.904023 6.883714 INCHIKEY:YZFWTZACSRHJQD-UHFFFAOYSA-N C 18H 23NO 3S 333.1 5.12 0.2859371 Serinyl-Serine_RT2 8.483998 8.9526 8.687821 7.660146 INCHIKEY:XZKQVQKUZMAADP-UHFFFAOYSA-N C 6H 12N 2O 5 192.1 2.34 0.06708056 2,4-Dinitrophenol 8.534337 9.074283 9.101522 8.770613 8.873978 8.787084 8.813786 8.827792 INCHIKEY:UFBJCMHMOXMLKC-UHFFFAOYSA-N C 6H 4N 2O 5 184 21.28 0.001057646 Homocitric acid_RT1 6.817822 7.108905 5.828927 6.349998 7.722356 7.917888 INCHIKEY:XKJVEVRQMLKSMO-SSDOTTSWSA-N C 7H 10O 7 206 6.55 0.03630932 Neobanol 7.157677 7.485099 7.111359 7.335905 6.566885 7.389443 6.795741 7.836687 7.802347 7.754498 INCHIKEY:QVTNCCTYKIEOIS-UHFFFAOYSA-N C 18H 12O 6 324.1 6.27 2.58E-06 1'-Acetoxyeugenol acetate_RT2 7.718309 8.008024 7.453143 7.893597 8.445311 INCHIKEY:NKRBAUXTIWONOV-UHFFFAOYNA-N C 14H 16O 5 264.1 4.58 0.04932291 Dicyclohexyl disulfide_RT6 8.815491 8.243205 INCHIKEY:ODHAQPXNQDBHSH-UHFFFAOYSA-N C 12H 22S 2 230.1 20.83 0.5219212 Cyprofuram 7.595955 7.398075 7.04985 8.16132 7.089372 7.793332 8.052075 6.48842 7.617505 7.639339 6.689351 INCHIKEY:KRZUZYJEQBXUIN-UHFFFAOYSA-N C 14H 14ClNO 3 279.1 7.47 0.007310693 Proguanil_RT1 8.638383 6.866724 8.416889 INCHIKEY:SSOLNOMRVKKSON-UHFFFAOYSA-N C 11H 16ClN 5 253.1 4.58 0.58714116 Sulfaphenazole 8.584066 8.469522 8.450097 7.964268 6.49484 8.192301 7.765646 6.042121 8.466036 8.266501 7.488946 8.482103 INCHIKEY:QWCJHSGMANYXCW-UHFFFAOYSA-N C 15H 14N 4O 2S 314.1 8.81 1.77E-05 Tetrandrine 8.2495 8.618738 8.753919 INCHIKEY:WVTKBKWTSCPRNU-KYJUHHDHSA-N C 38H 42N 2O 6 622.3 6.9 0.2766057 Euchrenone b3 7.416202 7.898972 8.054675 7.739966 5.486276 6.600261 7.523542 7.659424 7.507846 6.920757 6.153766 7.272277 7.570951 INCHIKEY:AOFNFHUUIWLAAW-UHFFFAOYSA-N C 27H 26O 7 462.2 6.04 0.019749679 7-Methoxy-2-methylisoflavone 7.676547 7.576702 7.473202 7.855467 7.23788 INCHIKEY:XRGWZIGGCNSFRY-UHFFFAOYSA-N C 17H 14O 3 266.1 2.18 9.54E-04 Thymidine_RT2 5.822305 9.326443 6.807928 8.781168 INCHIKEY:IQFYYKKMVGJFEH-XLPZGREQSA-N C 10H 14N 2O 5 242.1 4.85 0.6390884 Triglochinin 6.666983 7.371869 8.105196 7.810307 7.629205 6.598259 7.065663 7.911192 INCHIKEY:LABCALMTQNDOAI-RPRRTJJHNA-N C 14H 17NO 10 359.1 8.56 0.002871017 Chrysaloin 7.626663 7.069874 7.403241 8.363207 8.292356 8.491301 7.578535 6.540009 6.893026 8.58061 8.422626 8.55298 7.167922 6.603369 8.469592 8.354207 8.440615 7.523129 7.871553 8.519759 8.48825 8.549947 8.515897 INCHIKEY:RZCVGOHQLRNJKQ-UHFFFAOYNA-N C 21H 22O 8 402.1 9.03 4.89E-06 8-(2-Aminoethylthio)guanosine-3',5'-cyclic monophosphate_RT2 7.677576 INCHIKEY:BCURTDQEEPINCT-UHFFFAOYSA-N C 12H 17N 6O 7PS 420.1 8.74 0.46627465 Substance P (9-11)_RT8 8.870575 8.822051 9.052368 8.05089 8.769045 8.391737 7.416248 8.926867 7.861076 7.58656 8.403425 8.788567 9.083103 7.558793 8.307943 8.788907 8.861714 8.248697 7.758901 8.09409 INCHIKEY:RLXSTJVYBMNHEP-UHFFFAOYSA-N C 13H 26N 4O 3S 318.2 21.29 0.00479496 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one 7.352004 7.889574 7.748253 6.650673 8.509672 7.805487 6.793455 8.563717 7.439229 7.953351 INCHIKEY:HXNFGNDKYRUBRV-UHFFFAOYNA-N C 22H 26O 7 402.2 9.99 0.16283587 Digitoxigenin_RT1 6.66546 6.958415 7.089254 7.990287 6.724897 7.890635 6.315576 6.270629 6.657182 6.769628 INCHIKEY:XZTUSOXSLKTKJQ-CESUGQOBSA-N C 23H 34O 4 374.2 1.41 0.058610555 Cupriethylenediamine_RT3 8.16572 INCHIKEY:DWNDOWPLWVPZOT-UHFFFAOYSA-N C 4H 14CuN 4 181.1 8.49 0.46627465 2-(4-Methyl-5-thiazolyl)ethyl octanoate_RT3 7.149226 7.753179 7.505447 8.113278 INCHIKEY:OGJATLSJIMPQBD-UHFFFAOYSA-N C 14H 23NO 2S 269.1 16.09 0.06603754 Cluster of Biotin sulfone 7.300353 6.547203 5.536148 8.239958 7.701336 7.723014 7.96645 7.7391 INCHIKEY:QPFQYMONYBAUCY-ZKWXMUAHSA-N C 10H 16N 2O 5S 276.1 8.35 0.112468965 Italipyrone_RT2 8.212189 7.682358 7.596268 8.912898 8.197231 INCHIKEY:KSYXICOARFSMFI-UHFFFAOYNA-N C 22H 24O 7 400.2 3.44 0.020909853 Fenclorim_RT4 7.575223 7.121751 8.309432 INCHIKEY:NRFQZTCQAYEXEE-UHFFFAOYSA-N C 10H 6Cl 2N 2 224 14.81 0.27359036 cis,cis-Muconic acid_RT3 7.161401 6.475152 INCHIKEY:TXXHDPDFNKHHGW-CCAGOZQPSA-N C 6H 6O 4 142 7.29 0.5164688 S-(Allylthio)-L-cysteine_RT2 7.889927 8.417239 8.194772 8.13822 7.834831 7.806838 INCHIKEY:WYQZZUUUOXNSCS-UHFFFAOYNA-N C 6H 11NO 2S 2 193 11.69 0.06512306 6,9,12,15,18,21-Tetracosahexaynoic acid_RT5 8.033898 8.22756 8.236118 6.473528 8.247561 8.199159 7.557129 8.356375 7.410348 6.837845 6.872003 8.047015 6.473404 8.332068 6.845415 6.663575 6.527788 6.675347 7.902783 7.850257 7.43542 7.148514 7.16364 INCHIKEY:NLJRNNBATXZRLC-UHFFFAOYSA-N C 24H 24O 2 344.2 20.94 0.35384613 Succinyl acetoacetate_RT3 9.173438 6.773589 6.725142 8.568716 7.325062 7.686071 6.772662 7.619411 7.626266 8.055127 8.224498 8.405818 8.484962 7.419044 7.786051 7.893169 8.013871 8.610305 8.588032 8.469718 8.143316 8.084641 INCHIKEY:OMFWHSRZHVVVAL-UHFFFAOYSA-N C 8H 10O 6 202 9.83 0.81715083 2-O-Acetyl-trans-coutaric acid 6.642737 8.122013 6.952789 7.349348 6.517669 6.807865 8.241882 7.677118 7.499003 5.648501 INCHIKEY:AILCSCQIQZTQJR-QPJJXVBHNA-N C 15H 14O 9 338.1 8.67 0.04715614 Licorisoflavan A_RT2 7.905396 7.591975 INCHIKEY:GDAAEAXMNLVRCZ-UHFFFAOYNA-N C 27H 34O 5 438.2 5.59 0.5384411 alpha,alpha'-diethyl-4,4'-bis(2-propynyloxy)stilbene_RT1 7.951561 6.756263 6.008942 8.838009 INCHIKEY:LCTYVHULSYWGNJ-WCWDXBQESA-N C 24H 24O 2 344.2 1.67 0.32906997 Asparaginyl-Arginine_RT7 8.424936 8.628699 8.730646 7.367194 8.520383 8.203292 5.887306 8.632057 7.213729 8.221001 8.262128 8.712973 7.134499 7.659799 8.343178 8.448946 7.712993 6.017209 7.436256 INCHIKEY:NPDLYUOYAGBHFB-UHFFFAOYSA-N C 10H 20N 6O 4 288.2 21.14 0.028447809 xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside 6.5692 7.816605 7.654811 7.907691 INCHIKEY:HRYIDVZLDQBLFF-UHFFFAOYNA-N C 17H 24O 8 356.1 5.14 0.05974684 5-Oxo-2(5H)-isoxazolepropanenitrile_RT5 8.947848 8.614347 INCHIKEY:DNSSEQBYSHSUGR-UHFFFAOYSA-N C 6H 6N 2O 2 138 14.38 0.5369397 Irbesartan_RT3 7.517619 8.108632 7.130106 7.358929 INCHIKEY:YOSHYTLCDANDAN-UHFFFAOYSA-N C 25H 28N 6O 428.2 10.26 0.07641314 N2-Succinyl-L-glutamic acid 5-semialdehyde_RT1 6.80167 8.029788 7.306424 7.911256 INCHIKEY:XTOKIEIBKARFSZ-LURJTMIESA-N C 9H 13NO 6 231.1 5.05 0.11164097 Boviquinone 4_RT1 7.295663 7.997829 7.912213 6.424774 5.664663 7.870597 8.374296 INCHIKEY:FXIRKSMTDSBFCE-YKBIRWAZSA-N C 26H 36O 4 412.3 4.26 0.034444317 5-Phenyl-1H-tetrazole_RT1 9.147329 9.202221 9.131131 9.1175 10.4218 9.696054 8.990729 9.194496 9.777104 9.807317 INCHIKEY:MARUHZGHZWCEQU-UHFFFAOYSA-N C 7H 6N 4 146.1 1.52 0.6796741 Substance P (9-11)_RT6 8.9812 9.027981 8.938394 INCHIKEY:RLXSTJVYBMNHEP-UHFFFAOYSA-N C 13H 26N 4O 3S 318.2 11.16 0.06150971 (-)-9,10-dihydrojasmonic acid_RT1 7.82519 7.925377 7.846037 7.528718 7.33363 8.03603 7.312671 7.746548 6.199433 6.365515 8.006938 7.761243 7.825146 7.917882 8.03593 7.906895 6.242465 INCHIKEY:PQEYTAGBXNEUQL-NXEZZACHSA-N C 12H 20O 3 212.1 1.66 1.23E-06 7-Hydroxy-2-methylisoflavone_RT2 9.161342 9.053427 INCHIKEY:BBCDTCKKROIGAB-UHFFFAOYSA-N C 16H 12O 3 252.1 2.72 0.013687772 Dihydro-2,4-dimethyl-6-(1-methylpropyl)-4H-1,3,5-dithiazine_RT1 8.207638 7.84113 8.46636 8.463215 8.000802 7.555225 8.089571 6.410817 7.548701 7.56173 8.403373 7.83127 6.001824 INCHIKEY:WONMKWKUDGYZEA-UHFFFAOYNA-N C 9H 19NS 2 205.1 7.75 0.023596704 4-Hydroxycinnamoylagmatine_RT7 8.151442 INCHIKEY:AKIHYQWCLCDMMI-VMPITWQZSA-N C 14H 20N 4O 2 276.2 12.22 0.46627465 2,4-Diamino-6,7-dimethoxyquinazoline_RT1 9.31917 8.622334 INCHIKEY:ZCIPYVXKMWNKLZ-UHFFFAOYSA-N C 10H 12N 4O 2 220.1 1.88 0.5160094 5-Phenyl-1H-tetrazole_RT3 10.031 9.940688 INCHIKEY:MARUHZGHZWCEQU-UHFFFAOYSA-N C 7H 6N 4 146.1 5.59 0.5555274 Boldine 8.248138 7.578463 6.657287 8.311404 6.783901 7.184092 8.114521 7.933247 8.10176 7.924066 INCHIKEY:LZJRNLRASBVRRX-UHFFFAOYSA-N C 19H 21NO 4 327.1 8.56 0.23065992 Vicine 8.534269 7.490448 7.020894 7.412998 7.808867 7.589507 7.988479 7.89895 8.023752 8.390485 8.366461 8.125278 INCHIKEY:KGNGTSCIQCLKEH-UHFFFAOYNA-N C 10H 16N 4O 7 304.1 8.56 4.72E-06 Ribonic acid_RT1 7.486008 7.42218 7.736653 8.022617 7.883063 8.051921 8.244627 8.00863 7.754336 INCHIKEY:QXKAIJAYHKCRRA-BXXZVTAOSA-N C 5H 10O 6 166 4.13 0.007250628 5-Deoxyribose-1-phosphate 7.949083 8.301203 8.246992 8.358016 7.80951 7.788611 7.663196 6.261263 7.541271 7.676979 7.851287 7.448768 INCHIKEY:XXQFKXPJJNBLSU-VVLSSCEONA-N C 5H 11O 7P 214 8.04 0.003276708 Chlormequat cation_RT4 9.45253 9.215362 9.542415 9.472319 8.889819 9.113182 9.147443 9.363671 8.40655 8.575956 9.66129 9.091831 8.671494 8.734152 INCHIKEY:JUZXDNPBRPUIOR-UHFFFAOYSA-N C 5H 13ClN 122.1 5.8 0.4342307 Cluster of 3-[(2E)-2-(Nitromethylidene)hydrazinyl]benzoic acid_RT2 9.468413 9.013718 9.093675 7.969839 7.515466 7.949519 9.213891 8.227376 7.510265 8.241929 8.182782 8.145628 9.279556 9.18397 9.006776 8.634709 9.031191 7.999827 9.303468 9.247013 9.350466 9.089546 9.05876 INCHIKEY:RASCTTJMDLLADA-WEVVVXLNSA-N C 8H 7N 3O 4 209 7.65 0.0315258 Epigallocatechin 3-O-(3,5-di-O-methylgallate)_RT3 8.144764 7.917636 7.910836 7.781963 8.417942 8.629903 6.46509 8.21654 8.275576 8.066965 8.348986 8.584615 7.565223 8.178585 7.808247 7.829208 7.332891 7.421761 7.290226 7.897866 7.689944 INCHIKEY:QAXISZJBSORHRN-NFBKMPQASA-N C 24H 22O 11 486.1 9.32 0.4609422 S-Cysteinosuccinic acid 6.644587 5.891237 6.432165 7.005174 7.447993 8.014173 6.658991 7.404387 8.009698 7.952801 8.129419 6.974023 7.359144 5.199492 7.919759 7.780087 7.746122 7.549701 8.00938 6.513673 7.519687 INCHIKEY:XPKKFTKCRVIDAG-UHFFFAOYNA-N C 7H 11NO 6S 237 9.24 0.05723295 Tuberosin_RT1 7.656427 7.423262 7.413907 6.309666 7.621675 6.845592 INCHIKEY:ZBTYHECJEINCMD-UHFFFAOYSA-N C 20H 18O 5 338.1 2.13 2.04E-06 PI(20:4(5Z,8Z,11Z,14Z)/0:0)_RT2 8.202058 8.08674 8.715142 8.676373 8.603659 8.431124 8.737085 INCHIKEY:LXUGKKVCSTYZFK-MUOQEERCSA-N C 29H 49O 12P 620.3 6.79 0.71540445 N-Methyl-DL-homatropine cation_RT1 7.54642 7.162922 INCHIKEY:WKWOJBUWWZTUQV-UHFFFAOYSA-N C 17H 24NO 3 290.2 1.82 0.53335583 Maximaisoflavone E_RT2 7.66236 8.119781 INCHIKEY:JNTVQHNRKNXQPA-UHFFFAOYSA-N C 17H 12O 6 312.1 7.98 0.5284874 1-O-(8R-hydroxy-8-methyl-3Z,9-decadienoyl)-beta-D-glucopyranose_RT3 8.064854 8.320172 8.439975 6.532871 8.615371 6.479948 6.97037 8.257442 8.165922 8.514606 8.600339 8.379211 6.315032 INCHIKEY:VSVRDZASVIUYEH-JSJDWEMMSA-N C 17H 28O 8 360.2 5.65 0.024936117 Anisindione_RT3 7.529625 8.691178 9.138952 9.467053 9.347439 INCHIKEY:XRCFXMGQEVUZFC-UHFFFAOYSA-N C 16H 12O 3 252.1 4.04 0.15511198 Cys-Gly-Lys_RT2 5.9512 6.375038 6.606771 9.145066 8.833109 9.214418 8.902484 8.755333 6.013477 8.671356 8.96709 9.012727 8.800656 8.646483 9.198359 INCHIKEY:DZSICRGTVPDCRN-UHFFFAOYSA-N C 11H 22N 4O 4S 306.1 4.94 0.17604697 2Z-Hexenoic acid_RT1 7.923744 INCHIKEY:NIONDZDPPYHYKY-PLNGDYQASA-N C 6H 10O 2 114.1 1.82 0.46627465 Amritoside 7.100401 7.292123 7.679334 7.926983 7.937154 6.663034 6.516703 7.614026 7.173464 7.404502 INCHIKEY:FHIYBTOOLROABN-UHFFFAOYNA-N C 26H 26O 18 626.1 10.01 5.29E-07 S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate 7.097 7.243782 7.025387 7.965909 8.514035 8.753349 8.495317 8.471683 8.501689 8.611767 8.521279 9.152473 7.502185 7.697961 7.749527 7.537076 7.265524 7.89562 INCHIKEY:GSJSVAFGVJLTNQ-UHFFFAOYNA-N C 10H 18O 3S 218.1 17.17 0.17479758 Carbamic acid, N-[4-[3-[[[7-(hydroxyamino)-7-oxoheptyl]amino]carbonyl]-5-isoxazolyl]phenyl]-, 1,1-dimethylethyl ester 7.01485 7.053762 INCHIKEY:WWGBHDIHIVGYLZ-UHFFFAOYSA-N C 22H 30N 4O 6 446.2 5.61 0.55808544 Hexyl 2-furoate_RT6 7.609495 8.102043 8.163527 7.338538 6.748905 7.968063 6.149165 6.456021 7.760775 5.620103 7.610571 INCHIKEY:KMLFVAGUWNPADU-UHFFFAOYSA-N C 11H 16O 3 196.1 28.91 0.05258426 N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide_RT9 8.860994 INCHIKEY:GDBYZGRXGDJMHH-RAXLEYEMSA-N C 22H 25NO 2 335.2 22.87 0.46627465 4-Hydroxycinnamoylagmatine_RT3 6.320852 6.84688 7.840888 7.15948 6.83482 6.615496 7.725871 6.899868 6.938455 6.95101 INCHIKEY:AKIHYQWCLCDMMI-VMPITWQZSA-N C 14H 20N 4O 2 276.2 5.76 0.68983704 Neosakuranetin_RT2 7.948403 8.215337 8.343906 8.934173 9.398499 9.316395 9.624457 INCHIKEY:JGPQAWUEYNNXOH-QPJJXVBHSA-N C 16H 14O 5 286.1 2.46 0.002472751 Pulcherosine 6.86154 7.124874 6.868327 6.468269 7.380805 INCHIKEY:YLKSMWKXSSBSNR-UHFFFAOYNA-N C 27H 29N 3O 9 539.2 6.1 0.55923325 Allithiamine 9.721173 9.480177 9.488779 9.156208 8.723335 7.842428 9.283613 9.581416 8.910938 6.364973 9.344614 8.980821 9.355656 8.173218 8.242579 6.919881 9.897721 9.78284 9.898096 9.581017 10.12041 9.790907 INCHIKEY:WNCAVNGLACHSRZ-SDNWHVSQSA-N C 15H 22N 4O 2S 2 354.1 8.38 4.99E-08 (6S)-25-hydroxyvitamin D3 6,19-sulfur dioxide adduct / (6S)-25-hydroxycholecalciferol 6,19-sulfur dioxide adduct 6.887094 6.098516 INCHIKEY:MUPXZOBTFTXPRP-XTDVUYCWSA-N C 27H 44O 4S 464.3 1.8 0.51232153 1-(4-Bromoanilino)cyclohexanecarbonitrile_RT1 6.81592 INCHIKEY:GHSVLMPBBRJBIR-UHFFFAOYSA-N C 13H 15BrN 2 278 8.15 0.46627465 5-(4-Acetoxy-1-butynyl)-2,2'-bithiophene 8.882257 8.786334 6.754927 7.954943 7.85626 8.658201 8.567724 6.500336 7.826717 7.825868 7.76735 8.708254 8.150762 8.020481 7.85967 7.654113 7.844333 7.763768 9.006042 8.903483 8.22116 8.326545 8.301313 INCHIKEY:KHPAKGUGOFYJNA-UHFFFAOYSA-N C 14H 12O 2S 2 276 8.39 0.77679944 4,6-Dimethyl-4E-hepten-3-one 6.186308 8.022612 8.65292 8.517283 6.383668 INCHIKEY:VUMJIHQXYKJTLT-SOFGYWHQSA-N C 9H 16O 140.1 20.85 0.6474268 Moniliformin 7.467757 6.984039 6.933123 7.914091 7.850337 7.931606 7.076329 7.527082 6.291232 8.116382 7.920746 7.919061 7.552886 7.514751 7.095523 7.965621 7.931084 7.913726 7.708941 7.349886 6.73943 7.971941 7.847427 7.301174 INCHIKEY:KGPQKNJSZNXOPV-UHFFFAOYSA-N C 4H 2O 3 98 8.97 0.009098159 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one_RT1 8.917877 6.638232 6.146624 INCHIKEY:OPIUUJWCOWMEJN-UHFFFAOYNA-N C 8H 12O 6 204.1 2.08 0.48137543 4-hydroxymidazolam 7.605372 6.050467 INCHIKEY:ZYISITHKPKHPKG-UHFFFAOYNA-N C 18H 13ClFN 3O 341.1 8.15 0.49424985 4-Hydroxyphenylacetaldehyde_RT2 7.885197 5.991838 6.293189 8.660034 6.521482 6.383992 8.446154 7.860373 7.477695 INCHIKEY:IPRPPFIAVHPVJH-UHFFFAOYSA-N C 8H 8O 2 136.1 7.4 0.72312623 Leu-Gly_RT1 7.181463 7.41574 6.860354 7.705414 7.312263 6.13015 7.155883 7.393816 6.143738 7.173221 7.478097 7.136443 INCHIKEY:LESXFEZIFXFIQR-LURJTMIESA-N C 8H 16N 2O 3 188.1 1.52 0.003063473 Sulfoxone 8.217821 8.185828 6.02108 7.939988 7.88546 7.861691 6.599192 6.38866 6.901786 6.227305 7.562572 6.80179 7.292488 INCHIKEY:NEDPPCHNEOMTJV-UHFFFAOYSA-N C 14H 16N 2O 6S 3 404 8.53 0.002110168 Cadmium lactate_RT1 6.657965 8.653637 8.336255 7.806339 8.324074 7.726665 7.786861 7.840508 6.642973 8.35765 8.35747 7.633405 7.079351 8.225019 8.808846 8.856426 8.862167 INCHIKEY:HBWKVDXNTCJIOW-UHFFFAOYSA-L C 6H 10CdO 6 292 8.04 0.015051588 Serinyl-Cysteine_RT1 8.163326 8.014109 8.047653 8.252349 9.030143 INCHIKEY:FFOKMZOAVHEWET-UHFFFAOYSA-N C 6H 12N 2O 4S 208.1 2.28 0.031177508 1-hydroxy-5-phenyl-3-pentanone_RT2 7.754915 8.395738 8.530155 8.642501 8.669312 8.583567 8.64521 8.470397 6.047563 8.312805 8.691502 8.444146 8.801502 8.270656 8.348646 8.526974 8.396575 5.986584 8.018674 INCHIKEY:VQTZONPDOFOTIF-UHFFFAOYSA-N C 11H 14O 2 178.1 2.84 0.010816597 2-Hydroxynevirapine_RT2 7.396224 7.535543 8.515908 8.922109 8.680033 8.332952 8.90372 9.211897 INCHIKEY:LFZSOJABLBVGRJ-UHFFFAOYSA-N C 15H 14N 4O 2 282.1 4.28 7.09E-04 Talinolol_RT2 8.883228 9.020519 9.489648 9.295078 9.411497 8.837691 8.966639 9.229916 9.478808 9.31815 INCHIKEY:MXFWWQICDIZSOA-UHFFFAOYSA-N C 20H 33N 3O 3 363.3 16.53 0.3733313 Thialdine_RT1 8.519937 6.358322 8.480894 INCHIKEY:FBMVFHKKLDGLJA-UHFFFAOYNA-N C 6H 13NS 2 163 3.07 0.58234763 Diphenyl disulfide_RT2 5.869712 5.990553 8.164454 6.051611 7.229203 10.44912 8.095424 6.353965 7.478635 7.208281 10.09425 6.500998 9.197787 7.266829 10.82844 6.269742 10.29978 10.10435 INCHIKEY:GUUVPOWQJOLRAS-UHFFFAOYSA-N C 12H 10S 2 218 8.38 0.024464395 Dimethyl fumarate_RT3 7.139151 INCHIKEY:LDCRTTXIJACKKU-ARJAWSKDSA-N C 6H 8O 4 144 5.6 0.46627465 (E)-3,5-Dimethoxystilbene_RT1 8.79352 7.111208 6.382931 8.805729 INCHIKEY:BIYGTLDPTJMNET-HJWRWDBZSA-N C 16H 16O 2 240.1 3.55 0.6045662 NCGC00385363-01!(3-hydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone_RT3 7.470092 7.959045 7.908283 8.473036 8.563072 8.671794 8.163285 8.065546 6.558336 8.65795 8.784448 8.570571 7.999699 7.99938 7.195095 8.779969 8.567312 8.648244 7.461504 7.87517 7.919844 8.564211 8.511165 8.443311 INCHIKEY:QWRYPHZJTWQLFX-UHFFFAOYSA-N C 13H 10O 5 246.1 8.21 0.005331326 Ser-Val-Arg_RT1 6.994873 6.284422 INCHIKEY:IAOHCSQDQDWRQU-UHFFFAOYSA-N C 14H 28N 6O 5 360.2 1.82 0.5154293 Heratomin_RT4 8.892607 INCHIKEY:DSDJMMMGDPDPIX-UHFFFAOYSA-N C 16H 14O 4 270.1 9.02 0.46627465 Glucoraphanin 6.766865 7.693089 7.480826 6.986079 7.8413 7.513812 7.744532 7.032299 INCHIKEY:GMMLNKINDDUDCF-LKOLALFWNA-M C 12H 22NO 10S 3 436 8.45 0.025215767 Cassiaside 7.650994 7.908312 7.551423 7.116684 7.737161 6.184256 5.924122 9.34806 7.280847 INCHIKEY:SBVZTBIAKFTNIJ-UHFFFAOYNA-N C 20H 20O 9 404.1 8.68 0.011065918 5,6-dimethyl-1H-benzotriazole_RT3 7.951701 7.937779 7.918603 7.737982 7.779103 8.072877 7.846373 7.724953 7.953601 7.842645 7.930633 INCHIKEY:MVPKIPGHRNIOPT-UHFFFAOYSA-N C 8H 9N 3 147.1 8.56 0.5534481 Methyldalbergin_RT1 8.420188 8.309662 8.219939 8.638535 9.193575 INCHIKEY:BUZZVHCRHOIKOC-UHFFFAOYSA-N C 17H 14O 4 282.1 2.23 0.013396187 (Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside_RT3 7.213335 7.486876 7.445855 7.627233 6.193607 7.767946 7.354883 6.267639 7.370509 7.553205 7.764893 INCHIKEY:MTNPSFBFGZMJPZ-KXFIGUGUNA-N C 11H 20O 7 264.1 6.48 2.11E-04 Tetrachlorvinphos_RT2 8.423634 8.233193 8.24331 7.695253 7.706994 8.23405 7.870542 7.282101 8.604573 8.428026 8.264252 INCHIKEY:UBCKGWBNUIFUST-YHYXMXQVSA-N C 10H 9Cl 4O 4P 363.9 8.01 2.66E-04 7-Hydroxy-2-methylisoflavone_RT7 7.501219 8.013453 8.119097 8.096221 7.45888 8.574809 7.720949 8.646442 7.817903 8.349309 INCHIKEY:BBCDTCKKROIGAB-UHFFFAOYSA-N C 16H 12O 3 252.1 10.05 0.18833713 1H-Indole-3-carboxamide, 1-pentyl-N-(phenylmethyl)-_RT2 5.822221 5.537719 7.711772 7.778686 7.680552 8.338838 6.965003 6.194567 7.430175 10.2363 6.211681 6.319331 7.630134 5.985844 INCHIKEY:OLACYTSBFXCDOH-UHFFFAOYSA-N C 21H 24N 2O 320.2 5.69 0.4569675 5-Methoxyflavanone_RT2 8.157817 7.189801 6.506617 8.216721 8.026229 INCHIKEY:YLLFUILNISGLHO-UHFFFAOYSA-N C 16H 14O 3 254.1 3.41 0.013524862 Epitheaflavic acid 3'-gallate 7.847678 7.937159 6.018579 7.761403 7.491882 7.425367 6.931156 7.43222 7.937473 7.302669 6.797728 7.407415 INCHIKEY:RQTWDINIJYBFNS-UHFFFAOYNA-N C 28H 20O 14 580.1 9.96 0.011097076 Hyquincarb_RT2 6.661812 8.747063 INCHIKEY:UGDSMVBQVGFJGW-UHFFFAOYSA-N C 13H 18N 2O 2 234.1 10.07 0.4881526 1-Propenyl 1-(1-propenylthio)propyl disulfide 7.708814 7.640397 7.797727 7.855852 7.948415 7.755025 7.759026 6.546953 7.819139 7.848397 7.751637 6.788363 7.094452 INCHIKEY:YFTPKQUIYROJDX-DKBJKEKUNA-N C 9H 16S 3 220 8.01 0.002570968 2,2,2-Trifluoro-N-(5-((trifluoroacetyl)amino)-1-naphthyl)acetamide 7.320407 8.013099 7.867361 7.554572 8.288535 8.020264 8.124133 7.632205 7.811354 7.847933 INCHIKEY:ZOOSJXYBVKQKGQ-UHFFFAOYSA-N C 14H 8F 6N 2O 2 350 8.22 0.01645466 Betavulgaroside I 7.396191 7.279766 6.821317 6.884192 7.542651 7.532574 7.360611 7.369897 7.66323 7.951998 INCHIKEY:UOGGJUUNBPSGHY-UHFFFAOYNA-N C 47H 70O 20 954.4 6.13 2.00E-05 1-Isothiocyanato-8-(methylthio)octane_RT3 8.854889 6.523167 INCHIKEY:BFBMDZOSZQDEKW-UHFFFAOYSA-N C 10H 19NS 2 217.1 26.25 0.48612884 Glyceollidin I_RT2 6.57328 8.358182 8.378126 7.88131 8.643704 INCHIKEY:NLHMQOCIFRDSNU-UHFFFAOYSA-N C 20H 20O 5 340.1 2.51 0.026941065 Quercetin 3-(2-galloylglucoside)_RT3 8.266584 8.511624 8.983912 8.460649 8.294022 8.667026 9.359205 INCHIKEY:PXGWEUQZDRUMRE-UHFFFAOYNA-N C 28H 24O 16 616.1 13.49 0.028393753 Ser-Pro_RT1 6.167348 9.106814 6.839694 8.054533 INCHIKEY:WBAXJMCUFIXCNI-WDSKDSINSA-N C 8H 14N 2O 4 202.1 3.26 0.3548203 2-Ethoxy-4-(methoxymethyl)phenol_RT3 5.813185 7.810056 8.089091 8.037208 8.223098 8.31433 8.320893 7.380885 7.926194 INCHIKEY:FNEWGEWRECZWQM-UHFFFAOYSA-N C 10H 14O 3 182.1 21.79 0.30733517 3-Methylpimelic acid_RT5 7.8886 INCHIKEY:NXDCNRPLRGMKHU-UHFFFAOYSA-N C 8H 14O 4 174.1 6.67 0.46627465 TG(12:0/14:1(9Z)/18:4(6Z,9Z,12Z,15Z))[iso6]_RT2 8.189775 INCHIKEY:HETRWLYFNCXHQO-SIJVYNRHSA-N C 47H 80O 6 740.6 11.18 0.46627465 1-(2-Furanyl)-1-pentanone_RT9 8.492418 8.834535 5.988779 8.633525 8.549689 8.568579 8.100971 6.328261 6.049249 8.398021 6.681103 7.978337 8.429561 6.139503 INCHIKEY:HTOZHTBIOGGHDJ-UHFFFAOYSA-N C 9H 12O 2 152.1 27.71 0.565094 Myricetin 3-(6''-galloylgalactoside) 8.376089 8.477133 8.528818 8.007429 8.688906 8.485094 6.993649 8.641 8.675611 INCHIKEY:FOMYLMGOSTVYEE-WXIHOVKHSA-N C 28H 24O 17 632.1 8.2 0.055517904 2-(Methylthiomethyl)-3-phenyl-2-propenal_RT3 7.993487 7.572593 8.127389 8.111356 9.09076 8.74477 8.862265 8.938563 9.350778 8.807543 8.830559 8.696254 8.594257 7.735232 9.606225 8.762785 8.829189 8.871332 8.769675 8.165998 9.112911 8.113319 8.039479 8.817508 INCHIKEY:QJDHQEQDIWDMOT-YRNVUSSQSA-N C 11H 12OS 192.1 7.91 0.16884802 1,8-Octanedithiol_RT5 9.246976 9.245255 8.116121 8.77213 9.404817 6.501276 8.813375 8.729222 8.092614 8.143632 8.849118 8.778144 8.429037 6.2269 8.604615 INCHIKEY:PGTWZHXOSWQKCY-UHFFFAOYSA-N C 8H 18S 2 178.1 8.6 0.9598243 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate_RT1 7.37349 7.312883 INCHIKEY:LVJJEIJOKPHQOU-UHFFFAOYSA-N C 8H 7NO 5 197 7.46 0.5571788 Palmidin A 8.380541 6.308444 6.872899 7.636671 6.996167 INCHIKEY:DJTVMANCSQLMCX-UHFFFAOYNA-N C 30H 22O 8 510.1 8.38 0.03196394 Flucarbazone_RT2 7.303595 7.053816 7.519629 5.386663 INCHIKEY:GINFBXXYGUODAT-UHFFFAOYSA-N C 12H 11F 3N 4O 6S 396 10.87 0.10393296 Murrayanol_RT5 8.728 8.859338 8.3778 8.847807 8.879194 8.327991 8.934152 8.768153 8.274955 8.811783 8.6098 8.9447 8.412822 8.67395 6.161055 INCHIKEY:RTEIBQDXHHQYRJ-CXUHLZMHSA-N C 24H 29NO 2 363.2 5.21 0.13889737 Isolimocitrol 3-glucoside_RT2 7.909235 7.505333 7.129408 6.414599 6.920485 5.105161 7.607509 6.977292 6.554549 7.626746 7.345117 6.578023 INCHIKEY:AMJOONKCBORCKA-UHFFFAOYNA-N C 24H 26O 14 538.1 7.93 0.1674443 Cluster of DHAP(10:0) 5.81119 6.053149 7.305612 7.530982 6.032588 7.272689 7.049816 6.669367 6.319471 6.850344 6.308807 6.887189 6.63872 6.679887 INCHIKEY:DWBYHKXQHTVKTE-UHFFFAOYSA-N C 13H 25O 7P 324.1 6.03 0.26008415 2,3,5,7,9-Pentathiadecane 2,2-dioxide 7.882049 7.743147 7.845401 INCHIKEY:BHWJQDRVDKQMFE-UHFFFAOYSA-N C 5H 12O 2S 5 263.9 7.8 0.12014153 PI(P-16:0/0:0) 6.68459 6.539206 6.787591 7.126228 7.429508 7.678179 7.101211 8.628683 8.408341 7.321608 7.590534 7.345235 INCHIKEY:MTLRNAKDFBBVEQ-BEURSELSSA-N C 25H 49O 11P 556.3 1.58 4.97E-06 Castaneiolide 7.733875 INCHIKEY:RKHYCZRKSYBVGA-UHFFFAOYNA-N C 22H 28O 8 420.2 8.54 0.46627465 Kanzonol N_RT1 6.039846 7.416884 8.642891 8.516249 8.352685 7.898202 8.733356 8.746675 INCHIKEY:ANRYVYXUTFJPOR-UHFFFAOYNA-N C 22H 24O 6 384.2 2.57 1.58E-08 Butylparaben_RT1 7.478949 8.520138 INCHIKEY:QFOHBWFCKVYLES-UHFFFAOYSA-N C 11H 14O 3 194.1 1.67 0.50436026 Epicatechin 3-O-(3-O-methylgallate)_RT1 7.88465 7.752162 7.50488 7.101072 6.1815 INCHIKEY:XGTBMCGGGJLOPS-MGRUGCKGNA-N C 23H 20O 10 456.1 2.77 3.43E-07 2,4,6-Triethyl-1,3,5-oxadithiane_RT2 9.388683 INCHIKEY:GQNYEPIOQFSEAZ-UHFFFAOYNA-N C 9H 18OS 2 206.1 7.22 0.46627465 Dicentrinone_RT2 7.650919 7.896225 INCHIKEY:NEQVOBXBOFZEMR-UHFFFAOYSA-N C 19H 13NO 5 335.1 8.59 0.5437499 5-Phenyl-1H-tetrazole_RT6 9.823834 9.839284 9.741946 9.548662 10.10403 9.673956 9.573705 9.671459 9.572568 9.783916 INCHIKEY:MARUHZGHZWCEQU-UHFFFAOYSA-N C 7H 6N 4 146.1 28.87 0.3472934 5-Acetylamino-6-formylamino-3-methyluracil_RT2 8.735495 8.473009 8.270706 INCHIKEY:RDZNZFGKEVDNPK-UHFFFAOYSA-N C 8H 10N 4O 4 226.1 8.47 0.62461513 Cluster of Yuccaol C 8.25788 8.439964 8.69855 9.506507 9.564343 8.510238 8.329417 7.412879 9.558184 9.4738 9.396756 8.531067 8.328772 7.9547 9.284708 8.938278 9.066458 8.873305 8.839347 9.239199 9.612024 9.438186 9.441169 INCHIKEY:UMQRRGZFEXVPFD-NSCUHMNNSA-N C 30H 22O 10 542.1 9.94 4.37E-04 Gericudranins A 7.130988 6.362207 9.129811 8.670362 8.094518 6.730583 7.983668 7.606803 7.036927 6.883118 5.536917 7.548843 8.457054 8.053816 8.138321 9.014133 9.375078 9.050034 INCHIKEY:NSDIRDXLZWLHAL-UHFFFAOYSA-N C 29H 24O 9 516.1 7.96 0.006953533 Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside 8.138755 8.187408 8.089765 8.018634 6.360439 8.091069 7.980728 7.545567 8.266544 8.369805 INCHIKEY:ITRFLIAWJCCQTF-UHFFFAOYNA-N C 28H 26O 18 650.1 8.58 0.011101389 Cluster of Homoarecoline_RT1 7.907047 9.154582 8.347162 8.109147 9.373845 8.710308 8.214397 9.084688 9.679193 8.858897 7.910065 9.088208 INCHIKEY:UNARQANIGOBIHM-UHFFFAOYSA-N C 9H 15NO 2 169.1 1.69 0.5170006 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid_RT1 8.667295 8.985184 8.902378 INCHIKEY:XUQXZROVMZNKPO-UHFFFAOYNA-N C 11H 14O 4 210.1 2.37 0.029298965 (6aR,11aR)-8-Hydroxy-3,9-dimethoxypterocarpan_RT3 7.683621 8.413967 INCHIKEY:KIKDCPYSYOMXEJ-UHFFFAOYSA-N C 17H 16O 5 300.1 7.83 0.51460296 Cluster of Substance P (9-11)_RT3 9.204962 8.98425 9.16683 INCHIKEY:RLXSTJVYBMNHEP-UHFFFAOYSA-N C 13H 26N 4O 3S 318.2 3 0.17718774 Arginyl-Asparagine_RT2 7.990262 8.333449 7.970121 8.402067 8.403741 8.251614 7.90911 9.470358 9.058272 INCHIKEY:JSLGXODUIAFWCF-UHFFFAOYSA-N C 10H 20N 6O 4 288.2 2.08 0.4432798 N-Nitrosopiperidine_RT2 6.54667 6.871586 6.370566 6.84209 6.37629 6.785868 7.535758 6.396358 6.857493 7.113507 6.696294 6.531531 6.995496 6.246057 7.08888 7.139421 7.114133 5.973589 5.398779 6.423353 6.807081 INCHIKEY:UWSDONTXWQOZFN-UHFFFAOYSA-N C 5H 10N 2O 114.1 9.31 0.036909968 Gerberinol_RT3 8.049305 8.143717 8.648642 INCHIKEY:JUCUEMBIORWHSB-UHFFFAOYSA-N C 21H 16O 6 364.1 10.47 0.362365 S-Propyl 1-propanesulfinothioate_RT4 8.886076 6.375447 6.123024 9.043024 6.25715 INCHIKEY:XPRZAEWSYWTDSQ-UHFFFAOYNA-N C 6H 14OS 2 166 27.19 0.6240834 8-O-Methyloblongine_RT4 7.69777 INCHIKEY:QZJMBSSODVCTRD-UHFFFAOYNA-O C 20H 26NO 3 328.2 20.79 0.46627465 Tamarixetin 3-O-sulfate 7.626201 7.276065 7.03389 7.786077 7.406706 8.502177 7.101624 6.417617 INCHIKEY:AMDQJKQFLBYDAD-UHFFFAOYSA-N C 16H 12O 10S 396 7.86 0.005825965 Isosorbide Mononitrate_RT2 6.093224 7.376813 6.805208 5.521966 8.390635 8.746161 6.308835 8.691075 7.577833 8.731501 9.034754 6.217146 5.681348 6.019959 INCHIKEY:YWXYYJSYQOXTPL-SLPGGIOYSA-N C 6H 9NO 6 191 2.82 0.007964503 Dibutyl disulfide_RT2 8.311065 8.719592 INCHIKEY:CUDSBWGCGSUXDB-UHFFFAOYSA-N C 8H 18S 2 178.1 2.91 0.5316492 Aminoalbendazole sulfone_RT1 7.506214 7.526245 INCHIKEY:WTPBIYSMFKUQKY-UHFFFAOYSA-N C 10H 13N 3O 2S 239.1 7.19 0.5586028 Clozapine_RT1 7.139345 7.581007 INCHIKEY:ZUXABONWMNSFBN-UHFFFAOYSA-N C 18H 19ClN 4 326.1 2.18 0.52948165 Methyldalbergin_RT6 7.717611 8.027995 8.072881 7.587887 8.711059 7.02267 6.049567 8.379873 7.893621 8.804455 8.028388 8.382936 INCHIKEY:BUZZVHCRHOIKOC-UHFFFAOYSA-N C 17H 14O 4 282.1 9.69 0.001211968 Diphenyl disulfide_RT1 10.48521 10.69524 10.29416 9.785525 10.88651 9.94228 9.631096 9.381967 9.311225 10.85921 10.81613 10.38916 9.769033 9.824716 9.265747 10.73628 10.74258 10.37276 10.19653 10.09821 INCHIKEY:GUUVPOWQJOLRAS-UHFFFAOYSA-N C 12H 10S 2 218 8.27 0.42320466 Baicalein 5,6-dimethyl ether_RT2 9.091331 8.123116 INCHIKEY:QMQAOYFHVBKQCG-UHFFFAOYSA-N C 17H 14O 5 298.1 2.75 0.50638264 PS(O-16:0/15:0) 6.678199 7.045907 6.784937 6.815035 7.113513 7.383065 6.909175 6.512548 6.842596 INCHIKEY:OHIPNGBMAJNIFN-GPOMZPHUSA-N C 37H 74NO 9P 707.5 21.19 0.24612097 Demethylbatatasin IV_RT2 8.739676 INCHIKEY:QNLYZTMYRVYPMN-UHFFFAOYSA-N C 14H 14O 3 230.1 28.98 0.46627465 Butyl isopropyl disulfide_RT7 9.597047 9.395086 INCHIKEY:HODYAASMHKKQBS-UHFFFAOYSA-N C 7H 16S 2 164.1 9.49 0.547227 Ethyl aconitate_RT1 9.507403 9.666251 9.664791 9.096795 8.759741 8.010091 9.765388 10.47476 10.17189 7.952196 8.115264 8.026947 9.677806 10.10944 10.59046 7.972327 8.865463 8.670331 9.763175 9.598433 9.586971 9.023232 8.922681 8.803989 INCHIKEY:ANIDMCPGEUWERH-PLNGDYQASA-N C 8H 10O 6 202 8.14 3.04E-06 Cyclopentaneheptanoic acid, 2-[5-(2-fluorophenyl)-3-hydroxy-4-pentyn-1-yl]-3,5-dihydroxy-, methyl ester, (1R,2R,3R,5S)-_RT1 7.228762 6.660495 INCHIKEY:JAQWSGFNEJJFEJ-OCQIDRNCSA-N C 24H 33FO 5 420.2 1.8 0.5221317 Acipimox_RT3 7.950194 8.254797 8.084449 6.287001 INCHIKEY:DJQOOSBJCLSSEY-UHFFFAOYSA-N C 6H 6N 2O 3 154 17.44 0.098733485 Substance P (9-11)_RT5 8.430867 INCHIKEY:RLXSTJVYBMNHEP-UHFFFAOYSA-N C 13H 26N 4O 3S 318.2 9.85 0.46627465 Amifostine 8.644679 8.120742 7.977367 7.603204 7.683484 7.140016 8.231492 INCHIKEY:JKOQGQFVAUAYPM-UHFFFAOYSA-N C 5H 15N 2O 3PS 214.1 9.32 0.35778907 Argininic acid_RT3 8.479729 INCHIKEY:BMFMQGXDDJALKQ-BYPYZUCNSA-N C 6H 13N 3O 3 175.1 14.16 0.46627465 7-hydroxymethotrexate 7.855354 7.279972 8.002011 7.093662 7.64386 7.802606 7.793108 7.986342 7.823458 8.034731 8.099219 7.706545 7.295332 8.124683 8.391577 8.476466 INCHIKEY:HODZDDDNGRLGSI-LDGXTIHJNA-N C 20H 22N 8O 6 470.2 8.98 1.03E-04 MLS002703585-01!_RT4 7.345556 7.79706 7.510718 7.378319 8.506228 7.909277 7.37947 8.542049 7.420761 7.920519 INCHIKEY:RYFCSKVXWRJEOB-UHFFFAOYSA-N C 17H 16O 4 284.1 9.71 0.10728814 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)_RT2 8.898323 8.2657 9.025225 6.533843 INCHIKEY:JJAUDUMTDBMCJW-UHFFFAOYSA-N C 12H 13N 2O 201.1 26.28 0.6800703 Methyl (5Z)-3-amino-5-(nitromethylidene)dithiole-4-carboxylate 8.972834 8.921511 8.877022 8.804979 9.190567 8.680161 8.880312 8.468584 8.161872 8.169888 9.197449 9.169207 9.212276 7.737996 6.255308 6.430075 8.723529 9.016728 7.976433 8.036273 8.328077 INCHIKEY:IAWCIGLAQKOOTG-IHWYPQMZSA-N C 6H 6N 2O 4S 2 234 9.33 0.21181826 Claussequinone_RT1 8.210413 8.851365 INCHIKEY:PDAKXMIQFUHWQC-UHFFFAOYSA-N C 16H 14O 5 286.1 2.45 0.51852125 (R)-5-Methylhydantoin_RT2 8.230417 7.68172 INCHIKEY:VMAQYKGITHDWKL-UWTATZPHSA-N C 4H 6N 2O 2 114 5.25 0.071736075 MLS001240268-01!1-(2,3,4-Trimethoxy-benzyl)-piperazine_RT1 6.175323 9.925795 6.651496 6.25789 7.388564 6.469355 6.202183 6.587303 6.712611 INCHIKEY:QHWBCHACIJBSFV-UHFFFAOYSA-N C 14H 23ClN 2O 3 302.1 1.85 0.6112439 Ribalinium_RT2 9.103244 6.274179 9.459731 6.700086 9.58328 9.414147 6.362963 9.327843 8.907845 9.442122 9.261247 9.125687 9.361885 9.212896 8.759791 9.438375 9.252429 8.918994 9.106212 9.361957 9.083026 6.838205 9.561367 9.603198 INCHIKEY:RUZDYQSFFIVRRP-UHFFFAOYNA-O C 16H 20NO 4 290.1 4.34 0.8770569 Tetrodotoxin 7.304466 7.944343 8.267062 8.227807 8.314174 8.189947 8.103401 8.166432 7.772631 7.120531 INCHIKEY:CFMYXEVWODSLAX-HUILCFQTSA-N C 11H 17N 3O 8 319.1 8.91 4.09E-06 Dibutyl disulfide_RT4 8.955181 8.390086 INCHIKEY:CUDSBWGCGSUXDB-UHFFFAOYSA-N C 8H 18S 2 178.1 7.42 0.52229875 Methyl-3-ethyl-butanoate_RT2 6.660981 7.907852 8.09503 8.316854 8.197765 8.5488 8.081121 9.113779 8.461145 7.831297 7.709289 8.374979 8.205575 9.463314 5.903161 7.884074 8.056543 8.365038 INCHIKEY:LBUDVZDSWKZABS-UHFFFAOYSA-M C 7H 13O 2 129.1 7.33 0.024201255 7-O-Methyllicoricidin_RT1 7.918177 7.103586 INCHIKEY:GDAAEAXMNLVRCZ-UHFFFAOYSA-N C 27H 34O 5 438.2 1.8 0.5113642 Dexketoprofen_RT1 7.716755 7.561279 7.375764 5.645092 7.861961 7.421376 INCHIKEY:DKYWVDODHFEZIM-NSHDSACASA-N C 16H 14O 3 254.1 2.17 1.02E-05 N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide_RT7 8.675449 INCHIKEY:GDBYZGRXGDJMHH-RAXLEYEMSA-N C 22H 25NO 2 335.2 12.28 0.46627465 7,12-Dimethylbenz[a]anthracene 5,6-oxide_RT1 8.393313 8.560001 8.592653 8.472056 6.234545 8.719328 8.977467 8.468242 8.906032 8.723114 8.471795 6.19541 8.419444 8.697688 6.60573 8.177816 INCHIKEY:HVGNLIKFFBYBQM-UHFFFAOYNA-N C 20H 16O 272.1 4.47 0.39653078 Kaempferol 3-sulfate-7-alpha-arabinopyranoside 7.048231 6.519378 INCHIKEY:WQCLONBBNHKASY-KVHDQCBUSA-N C 20H 18O 13S 498 8.71 0.5242676 N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide_RT2 8.24608 8.561182 9.291698 8.575171 8.483096 9.606101 8.38054 9.540236 INCHIKEY:GDBYZGRXGDJMHH-RAXLEYEMSA-N C 22H 25NO 2 335.2 1.74 0.25667456 (-)-1-Methylpropyl 1-propenyl disulfide_RT8 9.406851 INCHIKEY:IOVUOUZQSDBAQN-GQCTYLIANA-N C 7H 14S 2 162.1 29.48 0.46627465 (2R)-1-O-beta-D-Galactopyranosylglycerol_RT2 8.043615 INCHIKEY:NHJUPBDCSOGIKX-UHFFFAOYNA-N C 9H 18O 8 254.1 8.35 0.46627465 2-Cyano-5-(4-methylphenyl)-5-oxo-3-phenylpentanamide_RT1 8.564931 INCHIKEY:NLTOVMCIWOWASK-UHFFFAOYSA-N C 19H 18N 2O 2 306.1 1.82 0.46627465 10'-Apo-beta-carotenal 7.994282 8.265114 8.303041 8.360504 8.62036 8.547094 8.476438 8.619515 7.813281 8.680997 8.586154 8.626559 8.432068 8.392776 8.235067 8.672368 8.467797 8.399282 8.3449 8.38383 8.485147 8.572487 8.590547 8.601035 INCHIKEY:PJEHRCCPERVGEC-FLHUAPOTSA-N C 27H 36O 376.3 1.41 0.11438487 Ribalinium_RT1 8.662171 INCHIKEY:RUZDYQSFFIVRRP-UHFFFAOYNA-O C 16H 20NO 4 290.1 1.76 0.46627465 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone_RT2 7.645091 7.851376 8.111197 8.480647 8.202446 8.490016 8.506722 8.383923 8.470294 8.673399 8.227689 6.550224 7.941574 7.640982 7.722135 7.82157 7.937923 7.839725 6.605195 INCHIKEY:UTXNRISXYKZJTH-UHFFFAOYNA-N C 10H 12O 5 212.1 17.31 0.6119273 Cupriethylenediamine_RT1 8.715949 6.50314 7.059921 6.562562 7.986348 6.579055 7.340466 INCHIKEY:DWNDOWPLWVPZOT-UHFFFAOYSA-N C 4H 14CuN 4 181.1 6.69 0.6116615 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin_RT2 6.320445 6.895797 8.420012 7.109864 6.843102 6.614683 8.316631 6.866579 6.914227 6.859265 INCHIKEY:QQBNLTZXJHZJJD-UHFFFAOYSA-N C 10H 16S 2 200.1 5.76 0.7606683 Phosphoric acid_RT2 8.604813 INCHIKEY:NBIIXXVUZAFLBC-UHFFFAOYSA-N H 3O 4P 98 16.73 0.46627465 Cys-Gly-Lys_RT3 8.462587 8.443291 INCHIKEY:DZSICRGTVPDCRN-UHFFFAOYSA-N C 11H 22N 4O 4S 306.1 27.12 0.55861694 Chlorpropham_RT1 9.981125 9.839015 8.300761 9.807268 9.696384 10.27377 10.31604 9.522382 9.521759 9.418801 9.431704 10.1318 10.32221 9.958033 9.30476 8.955922 9.04901 8.955843 9.571599 9.889716 9.376773 9.581075 9.504313 INCHIKEY:CWJSHJJYOPWUGX-UHFFFAOYSA-N C 10H 12ClNO 2 213.1 9.32 0.2931909 Apigenin 7-glucuronide-4'-(6''-malonylglucoside) 8.255987 7.690503 6.588023 6.069565 7.267658 6.52318 INCHIKEY:KWPZKEPPMDOLFK-DULDZXOESA-N C 30H 30O 19 694.1 7.85 5.35E-04 Murrayanol_RT2 7.922817 7.722007 INCHIKEY:RTEIBQDXHHQYRJ-CXUHLZMHSA-N C 24H 29NO 2 363.2 2.08 0.54731935 Histidylproline diketopiperazine_RT2 6.245354 6.336723 6.974996 6.647629 6.90721 9.621873 7.113855 6.667347 6.806108 6.797481 6.579698 6.914549 6.979881 6.811909 6.838629 6.10425 6.342215 7.061195 7.268143 INCHIKEY:LCXWQHWWTPOAFI-UWVGGRQHSA-N C 12H 16N 4O 2 248.1 1.53 0.64703023 TG(12:0/12:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso3]_RT1 7.990821 INCHIKEY:OLNBPSXHRNYZOP-TZYMWGCQSA-N C 47H 80O 6 740.6 10.67 0.46627465 Methyl 2,4,6-trihydroxybenzoate_RT1 5.483683 6.071375 6.51851 6.89379 8.034561 5.670282 7.037937 7.600008 INCHIKEY:AQDIJIAUYXOCGX-UHFFFAOYSA-N C 8H 8O 5 184 8 1.89E-04 Glycylprolylhydroxyproline 7.578416 6.805427 INCHIKEY:HVIBGVJOBJJPFB-OFQRNFBNSA-N C 12H 19N 3O 5 285.1 7.07 0.512913 PE(6:0/6:0)_RT5 7.491127 7.636965 7.598087 7.808922 7.726443 7.904308 INCHIKEY:PELYUHWUVHDSSU-OAHLLOKOSA-N C 17H 34NO 8P 411.2 21.39 4.15E-12 [1]Benzothiopyrano[4,3-b]indole, 6,11-dihydro-_RT3 8.127543 7.979151 6.699851 INCHIKEY:ZGOOPZVQMLHPFM-UHFFFAOYSA-N C 15H 11NS 237.1 10.25 0.5924643 Cluster of Levistolide A_RT1 8.869913 8.649863 8.452168 6.674462 6.50292 6.012027 8.369619 6.50109 8.563955 6.192552 6.835748 INCHIKEY:UBBRXVRQZJSDAK-DZWUWFSDNA-N C 24H 28O 4 380.2 1.69 0.122489706 Potassium perchlorate_RT3 9.153497 9.244071 9.037839 8.803203 9.400157 9.090759 8.559881 9.309 9.119251 9.065065 9.317014 INCHIKEY:YLMGFJXSLBMXHK-UHFFFAOYSA-M ClKO 4 137.9 10.09 0.23904106 Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine_RT1 8.44478 8.779997 6.411533 7.026908 8.751217 6.259844 9.487448 8.530622 6.145092 INCHIKEY:NOOYZCFJVKLILW-UHFFFAOYNA-N C 8H 17NS 2 191.1 2.98 0.22344081 Bis(3-tert-butyl-2-hydroxy-5-methylphenyl) sulfide_RT3 8.456486 8.465752 INCHIKEY:MQWCQFCZUNBTCM-UHFFFAOYSA-N C 22H 30O 2S 358.2 8.07 0.55876106 Penitrem A_RT3 8.132963 8.420594 INCHIKEY:JDUWHZOLEDOQSR-JKPSMKLGSA-N C 37H 44ClNO 6 633.3 7.32 0.54041624 5-Chloro-2-nitrobenzyl alcohol 6.015942 7.965002 INCHIKEY:ULYZTHQGJXPEFT-UHFFFAOYSA-N C 7H 6ClNO 3 187 7.53 0.48945484 Orciprenaline-3-O-sulfate_RT2 6.945899 7.903706 9.059311 8.02394 8.361928 7.969121 8.737746 7.506064 7.685589 6.410401 INCHIKEY:IJWHPUWEGCYHMQ-UHFFFAOYNA-N C 11H 17NO 6S 291.1 7.74 0.29596412 3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside) 8.101193 INCHIKEY:WVHDGXKUZIDTIN-UHFFFAOYNA-N C 19H 20O 12 440.1 9.8 0.46627465 3R-hydroxy-5Z-dodecenoic acid 6.879925 6.642841 6.721017 8.629162 6.859665 6.630454 6.546947 6.7393 6.020785 8.629601 6.899995 6.795385 6.854488 6.528427 6.963785 INCHIKEY:GZUALOWLHSCENG-SKVAFPRGSA-N C 12H 22O 3 214.2 1.54 0.24678144 Dimethyl 2-oxoglutarate_RT1 8.135051 8.301718 8.122309 7.138094 8.409783 8.226398 6.828143 8.454065 8.269413 8.251518 6.640899 6.377396 8.290596 8.278239 8.163173 7.971712 6.48667 8.267637 7.015888 8.337021 INCHIKEY:TXIXSLPEABAEHP-UHFFFAOYSA-N C 7H 10O 5 174.1 1.5 0.06874471 Scutellarein 7-(6''-malonylglucoside) 6.881322 7.129488 7.633456 7.576895 7.002344 7.64442 7.86835 6.695743 7.447777 7.722317 7.27363 7.11602 7.625863 7.117469 6.803179 7.598951 6.004953 6.16008 INCHIKEY:SSLQZEOVXSUHHA-YXMIPKSVSA-N C 24H 22O 14 534.1 9.02 0.08328373 Cluster of 2-Carboxy-5,7-dimethyl-4-octanolide_RT3 8.905943 9.099562 9.119269 9.645467 9.280384 8.758258 9.450766 8.990601 8.633318 8.82907 9.472933 9.133394 9.268899 INCHIKEY:FEFSWWMYJINUMK-UHFFFAOYNA-N C 11H 18O 4 214.1 3.95 0.22045098 Naftifine_RT1 8.197497 8.445436 8.554047 8.565387 8.041235 8.026694 8.761711 5.896361 8.789054 8.494235 6.358356 6.880937 8.666295 8.434918 8.308446 8.486815 8.651783 8.559714 6.320525 7.112945 INCHIKEY:OZGNYLLQHRPOBR-DHZHZOJOSA-N C 21H 21N 287.2 4.53 0.062944196 4-Methoxybenzyl O-(2-sulfoglucoside)_RT3 7.489029 5.630736 8.156316 INCHIKEY:LILHPDXFNPJEJC-UHFFFAOYNA-N C 14H 20O 10S 380.1 12.03 0.57799476 Peltogynan_RT3 5.680418 9.22863 9.63423 INCHIKEY:RKLUSMDAKQQQRH-JKSUJKDBSA-N C 16H 14O 5 286.1 4.88 0.5726584 MLS001048977-01!_RT2 7.282516 7.703799 6.183601 7.343092 7.042308 INCHIKEY:KIVTXMKWQLVGKL-UHFFFAOYSA-N C 17H 20ClNO 2 305.1 9.49 0.005599361 Fludioxonil 7.445163 7.756345 7.732731 8.126425 8.213125 6.850191 7.904789 8.372963 7.791577 7.66041 7.88411 7.346684 INCHIKEY:MUJOIMFVNIBMKC-UHFFFAOYSA-N C 12H 6F 2N 2O 2 248 7.46 1.37E-05 Leu-Ser-Lys_RT1 8.842348 INCHIKEY:AMSSKPUHBUQBOQ-UHFFFAOYSA-N C 15H 30N 4O 5 346.2 14.96 0.46627465 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT2 9.917206 9.118052 9.128304 10.23868 9.899468 9.935203 9.333934 9.414894 8.011348 10.07698 10.00207 9.997355 9.243982 8.965538 8.071597 10.12162 10.12808 10.02916 9.914579 9.321623 9.50869 10.25799 10.34529 10.07755 INCHIKEY:BZWPYDSZGOMZNC-GQCTYLIANA-N C 21H 30O 12 474.2 9.05 0.002165811 Murrayanol_RT4 8.615074 INCHIKEY:RTEIBQDXHHQYRJ-CXUHLZMHSA-N C 24H 29NO 2 363.2 6.3 0.46627465 17,21-Dimethylhentetracontane_RT1 7.831556 6.864851 8.225134 9.019021 7.611406 7.3995 INCHIKEY:IFNVTLAYDUJJMW-UHFFFAOYSA-N C 43H 88 604.7 10.58 0.14587206 Halocins_RT1 8.539499 8.256787 INCHIKEY:MGWAMKURIHGGNO-UHFFFAOYSA-N C 21H 23NO 305.2 1.5 0.54079837 5-Phenyl-1H-tetrazole_RT4 9.851519 9.229076 9.690143 9.69899 9.721966 9.669995 9.731942 9.788661 9.619078 9.566067 9.561921 INCHIKEY:MARUHZGHZWCEQU-UHFFFAOYSA-N C 7H 6N 4 146.1 27.7 0.32475385 Maritimetin_RT1 5.51491 6.695469 5.967661 5.86322 6.512329 6.484299 7.513394 INCHIKEY:PNIFOHGQPKXLJE-SDQBBNPISA-N C 15H 10O 6 286 7.74 0.17258465 Hydroxyprolyl-Histidine_RT2 6.354765 6.722051 5.496806 6.230081 7.266121 7.516377 INCHIKEY:JZJSKYCAKGGJBO-UHFFFAOYSA-N C 11H 16N 4O 4 268.1 7.05 1.18E-04 Coumaric acid_RT1 8.327605 8.608865 8.491397 8.395403 8.628002 7.725554 8.516878 8.636704 8.167662 8.445046 8.528752 8.401468 INCHIKEY:PMOWTIHVNWZYFI-WAYWQWQTSA-N C 9H 8O 3 164 6.17 4.15E-07 Molludistin 2''-rhamnoside 6.689265 7.037726 INCHIKEY:JNFIIHAPWGTZJC-UHFFFAOYNA-N C 27H 30O 13 562.2 8.14 0.53584355 Uranium pentafluoride_RT2 7.962252 8.070473 8.174744 7.972877 8.270658 8.191694 8.177817 7.890315 8.140581 7.512485 7.269742 INCHIKEY:JNVYCANIFQDNST-UHFFFAOYSA-I F 5U 333 8.78 0.009650373 Dicyclohexyl disulfide_RT4 7.76778 7.412781 INCHIKEY:ODHAQPXNQDBHSH-UHFFFAOYSA-N C 12H 22S 2 230.1 7.61 0.53537077 Phenylalanyl-Arginine_RT2 8.532506 INCHIKEY:OZILORBBPKKGRI-UHFFFAOYSA-N C 15H 23N 5O 3 321.2 4.31 0.46627465 Casimiroin 7.723688 8.198099 INCHIKEY:DPXXJCMMMXZVSW-UHFFFAOYSA-N C 12H 11NO 4 233.1 6.89 0.52744144 2-C-Methyl-1,4-erythrono-D-lactone_RT5 8.279546 7.993464 9.025703 INCHIKEY:OHTGZAWPVDWARE-UHFFFAOYNA-N C 5H 8O 4 132 10.09 0.41188118 3alpha,4,5,7alpha-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione 7.608802 7.81026 7.762203 8.149246 7.863116 7.72879 7.650216 8.690161 8.670197 7.740025 8.387239 8.403562 7.789402 8.064789 8.619806 7.871807 8.246921 8.428219 7.636479 7.567137 7.144313 8.439665 8.114415 8.059898 INCHIKEY:GNUDNAYOODXBQP-UHFFFAOYSA-N C 8H 9NO 3 167.1 8.58 0.0773505 N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide_RT4 9.129822 9.147547 8.923591 9.224735 9.132024 8.961597 9.384295 8.969075 8.992625 9.222094 8.971638 8.917912 8.837975 8.881732 8.992453 INCHIKEY:GDBYZGRXGDJMHH-RAXLEYEMSA-N C 22H 25NO 2 335.2 4.68 0.4231046 MLS001158564-01!(3S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide 6.86646 5.82965 INCHIKEY:KAINOMYKTSSAJL-VSGBNLITSA-N C 30H 32N 4O 2 480.3 5.59 0.5044762 Paxilline_RT2 5.775158 5.511127 6.542641 5.659636 5.867035 7.847878 6.262903 7.196849 7.870342 INCHIKEY:ACNHBCIZLNNLRS-KNAWEKDSNA-N C 27H 33NO 4 435.2 8.42 0.020016093 Asparaginyl-Arginine_RT8 8.490726 INCHIKEY:NPDLYUOYAGBHFB-UHFFFAOYSA-N C 10H 20N 6O 4 288.2 22.87 0.46627465 Sinapinic acid-O-sulphate_RT1 7.300117 6.150086 6.497905 7.521548 7.679852 6.753041 7.47316 7.863284 6.469234 INCHIKEY:LAHUBJBDDCZJTK-ONEGZZNKSA-N C 11H 12O 8S 304 7.86 0.3830855 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide_RT2 7.58858 6.805431 7.193286 6.878251 6.184272 7.871943 6.120572 6.680622 INCHIKEY:CHIQYVBCRPLTQS-UHFFFAOYNA-N C 23H 20O 14 520.1 8.82 0.47795033 Asperphenamate analogoue with additional glycine 7.281006 7.200041 7.108365 7.254209 7.655746 7.644837 6.217096 6.184881 INCHIKEY:OAWGMXFTWZTYNA-UHFFFAOYSA-N C 34H 33N 3O 5 563.2 9.29 1.55E-12 7'-hydroxyabscisic acid 5.80218 6.116758 5.87878 7.713951 8.266943 6.400018 6.43795 7.789587 9.33842 INCHIKEY:ZGHRCSAIMSBFLK-IGTFLHFFSA-N C 15H 20O 5 280.1 5.6 0.031326413 2-Methoxyxanthone_RT1 8.86133 8.548302 INCHIKEY:DVZCOQQFPCMIPO-UHFFFAOYSA-N C 14H 10O 3 226.1 2.14 0.53847086 Lipoamide_RT5 8.383441 8.214808 INCHIKEY:FCCDDURTIIUXBY-UHFFFAOYSA-N C 8H 15NOS 2 205.1 28.87 0.54987913 Dimethyl 2-oxoglutarate_RT3 7.956512 8.830812 7.733882 6.407766 7.240877 9.247143 8.792297 8.468922 7.825425 8.799156 8.804804 8.381743 8.532847 8.517283 8.556849 6.502001 6.377353 6.998478 7.193557 7.752545 INCHIKEY:TXIXSLPEABAEHP-UHFFFAOYSA-N C 7H 10O 5 174.1 4.53 0.74406177 3-Phenylpropyl glucosinolate 6.097702 8.794157 8.770061 7.214159 7.730947 7.96641 8.995135 9.016164 8.112761 7.945138 7.327234 7.502144 8.747315 8.878461 8.446395 6.118609 9.224454 8.992811 9.188711 8.222516 8.044785 8.152456 INCHIKEY:AAVHHGNQWFTUKS-SFQUDFHCNA-N C 16H 23NO 9S 2 437.1 9.63 3.25E-04 Ovalitenin C_RT2 7.771708 7.282783 INCHIKEY:CBXGJWQWXNVQQH-GORDUTHDSA-N C 19H 14O 5 322.1 8.73 0.5265691 Bis(2-furanylmethyl) sulfide_RT3 7.854726 7.994379 7.777705 6.704977 6.036928 7.458456 8.328845 7.30086 7.118311 7.055586 7.505747 7.986538 8.062707 7.300626 7.199634 6.777237 8.016161 6.478953 7.03507 6.599203 INCHIKEY:UYLKDZXJEKFFHJ-UHFFFAOYSA-N C 10H 10O 2S 194 8.48 0.001621988 Murrayanol_RT6 7.863627 8.017142 8.11107 7.872517 7.931749 7.348207 8.234722 7.294569 8.210052 7.738422 7.793659 5.680304 INCHIKEY:RTEIBQDXHHQYRJ-CXUHLZMHSA-N C 24H 29NO 2 363.2 20.93 0.041634806 7-Hydroxy-6,8-di-C-methylflavanone 7-O-arabinoside_RT1 6.566632 6.368139 7.077499 7.796175 7.77081 8.825145 7.329146 7.836393 7.575875 INCHIKEY:RLPHVYYMPXVDER-WGPZSCIYSA-N C 22H 24O 7 400.2 2.13 6.18E-08 Tetrahydro-2,5-furan-diacetic acid_RT1 9.096994 8.832129 9.386756 7.026304 8.868264 8.896759 9.396816 9.34142 9.034712 8.936229 8.922346 6.929399 9.201859 9.065779 8.857503 9.061894 9.181362 6.741024 8.918731 6.982248 9.256368 INCHIKEY:CVYAVSIMBYOCGA-UHFFFAOYSA-N C 8H 12O 5 188.1 3.45 0.15250063 NCGC00381357-01!methyl 3,4,5-trihydroxycyclohexene-1-carboxylate_RT2 9.576803 INCHIKEY:LSNUUAUXWJZSFD-UHFFFAOYSA-N C 8H 12O 5 188.1 5.6 0.46627465 S-3-oxodecanoyl cysteamine 7.458283 7.726894 7.491209 8.218616 8.163541 4.777396 6.583078 8.069372 8.379888 7.294221 8.194188 8.166731 7.945044 INCHIKEY:LGPPHMDEKCAPLE-UHFFFAOYSA-N C 12H 23NO 2S 245.1 10.28 3.53E-05 Anisindione_RT6 8.327113 INCHIKEY:XRCFXMGQEVUZFC-UHFFFAOYSA-N C 16H 12O 3 252.1 9.9 0.46627465 2,6-Xylidine_RT2 10.57281 10.74162 10.57159 INCHIKEY:UFFBMTHBGFGIHF-UHFFFAOYSA-N C 8H 11N 121.1 2.38 5.50E-09 fluticasone 17beta-carboxylic acid 6.928145 7.678373 7.495728 7.829757 INCHIKEY:QSVBUQTYFQFEHC-OQFSNNIANA-N C 21H 26F 2O 5 396.2 5.18 0.052911066 2-Methoxyxanthone_RT4 6.885367 7.570145 7.600031 7.63698 8.579532 8.155761 7.391789 8.630363 7.345164 8.057837 INCHIKEY:DVZCOQQFPCMIPO-UHFFFAOYSA-N C 14H 10O 3 226.1 10.08 0.042275988 Vitexin 3''',4'''-Di-O-acetyl 2''-O-rhamnoside_RT2 7.628146 INCHIKEY:YSGRAAYVNSIFGD-BNELPFLKSA-N C 31H 34O 16 662.2 9.91 0.46627465 Halocins_RT4 8.695845 9.250718 8.817394 8.782986 8.823298 8.732689 6.460237 8.977727 9.019404 8.802026 INCHIKEY:MGWAMKURIHGGNO-UHFFFAOYSA-N C 21H 23NO 305.2 4.84 0.19448811 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 8.004782 7.727625 7.728676 7.453167 6.771801 7.065335 7.573273 INCHIKEY:OAPFPZKGGMKELA-WEBQFGJISA-N C 9H 11NO 6 229.1 8.57 0.21155462 5,6,7,3',4',5'-Hexamethoxyflavanone 7.909858 8.216006 8.545052 8.130681 7.135738 8.57045 8.016922 8.592251 8.731651 8.563861 INCHIKEY:CYJWWPSCJSSHJX-UHFFFAOYSA-N C 21H 24O 8 404.1 7.29 1.36E-04 Paromomycin_RT3 7.176759 7.414938 6.926474 7.58381 7.143107 7.562878 7.192104 7.061161 6.506139 7.310992 6.875579 6.636079 6.529905 5.842844 6.781112 7.601522 7.192168 INCHIKEY:UOZODPSAJZTQNH-LSWIJEOBSA-N C 23H 45N 5O 14 615.3 8.58 0.14743018 Tetraphyllin B 6.91045 6.548687 INCHIKEY:JRCWYCAEAZEYNW-UHFFFAOYNA-N C 12H 17NO 7 287.1 8.62 0.5348857 Succinyl acetoacetate_RT4 7.910508 8.411283 8.222715 6.49499 6.026607 8.325113 INCHIKEY:OMFWHSRZHVVVAL-UHFFFAOYSA-N C 8H 10O 6 202 18.19 0.09817285 Ioxynil-methyl_RT1 7.58246 8.157864 8.560214 8.275607 8.765509 8.567404 8.667911 8.067185 7.4787 8.557132 8.458814 8.336481 7.996985 7.863232 7.604692 INCHIKEY:LDZMXYUHLHAQAY-UHFFFAOYSA-N C 8H 5I 2NO 384.8 20.08 2.80E-04 4-Amino-2-methylpyrimidine-5-carbonitrile_RT7 8.987427 9.056826 8.868893 6.304594 9.04012 8.252808 7.816095 9.355469 8.932798 6.225146 8.852659 9.630582 9.118327 9.021406 8.565335 6.130197 9.070502 INCHIKEY:YBPNIILOUYAGIF-UHFFFAOYSA-N C 6H 6N 4 134.1 26.81 0.5312795 Thr-Met-Lys_RT1 7.024478 7.07574 INCHIKEY:KDGBLMDAPJTQIW-UHFFFAOYSA-N C 15H 30N 4O 5S 378.2 1.79 0.5576055 Bis(3-tert-butyl-2-hydroxy-5-methylphenyl) sulfide_RT2 7.596414 8.28919 8.27431 6.043423 8.409794 8.400324 8.559435 7.178903 8.359918 6.617596 8.443069 8.148326 6.600585 7.065279 8.344443 8.416095 6.770217 6.262397 INCHIKEY:MQWCQFCZUNBTCM-UHFFFAOYSA-N C 22H 30O 2S 358.2 5.97 0.093318366 Methyl 1-aminocyclopropanecarboxylate_RT2 8.339646 8.553188 8.92215 8.553384 INCHIKEY:CSHMCEYIMFSLSS-UHFFFAOYSA-N C 5H 9NO 2 115.1 8.05 0.11095984 N-Succinyl-2-amino-6-ketopimelate 5.498956 6.262249 5.77705 7.125018 7.530814 INCHIKEY:SDVXSCSNVVZWDD-LURJTMIESA-N C 11H 15NO 8 289.1 5.94 0.023001555 Methyldalbergin_RT3 6.520317 8.939098 INCHIKEY:BUZZVHCRHOIKOC-UHFFFAOYSA-N C 17H 14O 4 282.1 5.64 0.48549953 Glutamyl-Lysine_RT4 7.335972 8.072566 8.327195 7.851302 8.448576 7.316281 INCHIKEY:BBBXWRGITSUJPB-UHFFFAOYSA-M C 11H 20N 3O 5 274.1 12.11 0.7243385 Cluster of Drotaverine_RT3 8.671671 8.694116 8.399282 INCHIKEY:OMFNSKIUKYOYRG-MOSHPQCFSA-N C 24H 31NO 4 397.2 5.72 0.027628127 Retinyl beta-glucuronide 5.540771 7.28626 7.83597 6.089305 7.475147 7.167348 7.247103 7.228959 7.466522 INCHIKEY:IYHVRAMISWFIRU-GMBUFXMQSA-N C 26H 38O 7 462.3 1.69 1.72E-04 1-(3-Methylbutanoyl)-6-apiosylglucose 7.42155 5.462202 5.828778 8.180796 6.402823 7.287734 6.938492 7.840731 7.601289 7.351828 6.293407 8.034106 8.091411 8.018394 7.867858 7.40689 6.027936 INCHIKEY:ZIEQNJFDWXPCBV-UHFFFAOYNA-N C 16H 28O 11 396.2 8.93 0.037940383 Cys-Ala-Lys_RT1 8.200188 INCHIKEY:DCJNIJAWIRPPBB-UHFFFAOYSA-N C 12H 24N 4O 4S 320.2 1.82 0.46627465 6-(3,4-Methylenedioxyphenyl)-3,5-hexadien-2-one_RT1 8.628626 6.698747 INCHIKEY:IDYPDRFMVHXYEC-HZDAAVBUSA-N C 13H 12O 3 216.1 2.28 0.48965055 Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine_RT3 7.976422 INCHIKEY:RQGPQWUKHADVPF-UHFFFAOYNA-N C 15H 31NS 2 289.2 5.69 0.46627465 Decamethylcyclopentasiloxane_RT4 8.156092 INCHIKEY:XMSXQFUHVRWGNA-UHFFFAOYSA-N C 10H 30O 5Si 5 370.1 19.33 0.46627465 N2-Maltulosylarginine 7.839376 8.109026 6.855366 7.559629 8.17124 7.872918 7.266182 7.831797 INCHIKEY:ZAZHPBXBNGWCDV-UHFFFAOYNA-N C 18H 34N 4O 12 498.2 5.7 0.09313964 Polixetonium chloride_RT1 8.215704 7.831229 7.922398 8.761123 8.327726 8.577409 7.967917 7.642659 7.446329 8.628582 8.507014 8.642205 7.821723 7.131425 7.324665 8.549348 8.58763 8.593887 8.128818 8.258549 8.515956 8.813776 8.83709 8.917921 INCHIKEY:MYYHRFFZGSQEIT-UHFFFAOYSA-L C 10H 28Cl 2N 2OP 2 324.1 9.03 1.70E-06 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one_RT2 9.007903 INCHIKEY:OPIUUJWCOWMEJN-UHFFFAOYNA-N C 8H 12O 6 204.1 5.6 0.46627465 glycerol 2-phosphate 6.979597 7.851549 7.685618 7.725692 7.602828 7.19589 6.73985 6.532802 INCHIKEY:DHCLVCXQIBBOPH-UHFFFAOYSA-N C 3H 9O 6P 172 8.75 0.007117932 Tipranavir 8.286695 6.742494 7.045657 7.788046 7.58904 7.712646 8.006854 8.119951 INCHIKEY:NZPXPXAGXYTROM-FYBSXPHGSA-N C 31H 33F 3N 2O 5S 602.2 6.69 0.003791384 1-(Methylthio)-1-hexanethiol_RT3 10.11488 INCHIKEY:RVLJKGCMYBJOLZ-UHFFFAOYNA-N C 7H 16S 2 164.1 5.6 0.46627465 MLS000541593-01! 6.718458 6.526052 7.850626 7.745036 7.686775 7.187697 7.921516 7.798486 INCHIKEY:UTBVIMLZIRIFFR-UHFFFAOYSA-N C 8H 7NS 2 181 1.4 1.44E-09 2,4,6-Trinitrotoluene_RT2 7.800264 7.686796 5.949908 6.110759 7.73348 7.857259 7.731895 7.852508 5.89927 7.644468 7.862072 INCHIKEY:SPSSULHKWOKEEL-UHFFFAOYSA-N C 7H 5N 3O 6 227 8.35 0.07991404 S-(Allylthio)-L-cysteine_RT1 8.278172 INCHIKEY:WYQZZUUUOXNSCS-UHFFFAOYNA-N C 6H 11NO 2S 2 193 11.19 0.46627465 Quercetin 7-(6''-galloylglucoside)_RT4 8.544863 INCHIKEY:USBMLXYFQKQZDJ-AGNSAZIMSA-N C 28H 24O 16 616.1 14.32 0.46627465 Theaflavate B 6.289151 6.311878 7.365859 5.986341 INCHIKEY:SEDUYIBVUMLAFJ-UHFFFAOYNA-N C 36H 28O 15 700.1 8.81 0.6413303 Pinosylvin methyl ether_RT2 6.39171 6.296259 6.36498 9.181401 7.226212 8.42791 6.170357 8.276865 6.665539 INCHIKEY:JVIXPWIEOVZVJC-BQYQJAHWSA-N C 15H 14O 2 226.1 3.53 0.8581401 D-Histidine_RT5 8.64146 INCHIKEY:HNDVDQJCIGZPNO-RXMQYKEDSA-N C 6H 9N 3O 2 155.1 14.93 0.46627465 Cepharanthine 8.800731 8.678803 8.885199 9.014001 8.475998 7.303351 9.117964 9.064949 8.301848 8.608304 8.824427 9.047441 INCHIKEY:YVPXVXANRNDGTA-FQLXRVMXSA-N C 37H 38N 2O 6 606.3 1.41 1.07E-06 Fluvalinate 7.353007 6.88659 INCHIKEY:INISTDXBRIBGOC-UHFFFAOYSA-N C 26H 22ClF 3N 2O 3 502.1 8.1 0.52793026 Brevifolincarboxylic acid 9-sulfate 6.770225 7.264339 6.36633 6.774116 7.731777 4.765328 7.65456 7.524698 7.191579 7.307368 8.03333 7.078567 INCHIKEY:FOTVSXFSPLKLQZ-UHFFFAOYNA-N C 13H 8O 11S 372 8.67 0.12855029 13,17,21-Trimethylnonatriacontane 8.283356 8.202472 INCHIKEY:RQSDFWTXQZBTCH-UHFFFAOYSA-N C 42H 86 590.7 11.43 0.55609417 5-Hydroxy-2-furoic acid_RT1 7.881746 7.398261 6.852874 8.641859 8.382475 7.472156 7.702504 6.454425 6.260165 INCHIKEY:JVUTYZQGCHCOPB-UHFFFAOYSA-N C 5H 4O 4 128 1.68 0.005342825 1-(Methylthio)-1-hexanethiol_RT6 9.41092 INCHIKEY:RVLJKGCMYBJOLZ-UHFFFAOYNA-N C 7H 16S 2 164.1 8.83 0.46627465 Spinochalcone C_RT5 7.947444 7.702061 7.86691 7.64617 7.448841 6.075675 8.134198 6.053204 8.006409 7.519439 7.510887 6.037775 INCHIKEY:UKLAAWWFUMSUTQ-ACCUITESSA-N C 25H 26O 3 374.2 20.87 0.068689235 Norecasantalic acid_RT8 8.617936 8.401052 INCHIKEY:LDSSHHGVKDZTIX-UHFFFAOYNA-N C 11H 16O 2 180.1 11.56 0.5460282 Tetrahydrofolyl-[Glu](2) 7.79873 7.410414 INCHIKEY:ZAOGJXDWOQXFBW-UHFFFAOYSA-N C 24H 30N 8O 9 574.2 9.45 0.5330227 Platydesminium_RT2 6.692451 6.184134 6.613525 7.18578 7.078339 6.338975 6.987438 8.952218 7.236599 6.883224 7.057022 7.021831 6.793222 7.381803 7.329787 7.07619 7.10004 6.662532 6.711779 7.084835 7.326416 INCHIKEY:HXSFUGOHWOKESA-UHFFFAOYSA-N C 16H 20NO 3 274.1 1.53 0.6396001 9-Hydroxy-4-methoxypsoralen 7.247389 8.198271 8.191837 7.791467 8.020453 8.248345 7.994033 8.058779 5.764374 8.315668 8.331473 8.252424 INCHIKEY:MVJHUMZXIJPVHV-UHFFFAOYSA-N C 12H 8O 5 232 6.54 6.84E-07 Maleic hydrazide_RT1 8.229194 9.132843 INCHIKEY:BGRDGMRNKXEXQD-UHFFFAOYSA-N C 4H 4N 2O 2 112 3.42 0.5083462 Disperse Yellow 1 7.733924 7.551244 7.962761 7.892535 7.909905 8.41434 7.754159 7.40124 7.557027 8.264517 8.021279 6.880305 7.57458 7.754793 7.241257 6.555079 7.603978 INCHIKEY:BCPQALWAROJVLE-UHFFFAOYSA-N C 12H 9N 3O 5 275.1 9.27 0.26403633 Chlormequat cation_RT1 9.417353 8.787165 8.768685 8.689829 8.319129 8.761805 8.382977 9.822514 9.419049 9.49386 8.407091 INCHIKEY:JUZXDNPBRPUIOR-UHFFFAOYSA-N C 5H 13ClN 122.1 1.79 0.20735003 Esprocarb_RT8 8.424088 INCHIKEY:BXEHUCNTIZGSOJ-UHFFFAOYSA-N C 15H 23NOS 265.2 22.87 0.46627465 S-Furanopetasitin 7.07769 7.545817 6.546857 6.55514 7.474659 7.507987 6.530741 7.713026 7.86485 7.537182 6.83689 7.284859 INCHIKEY:DZIJJEZRPMYRRP-QFPWAJRANA-N C 24H 32O 5S 432.2 2.97 0.002134341 Sayanedin_RT4 8.83475 8.946836 INCHIKEY:JSDXTLJPMLRQOB-UHFFFAOYSA-N C 17H 14O 5 298.1 5.65 0.55409783 Ornithine_RT1 8.956507 9.343656 9.211443 8.683495 9.115658 8.988427 9.629211 9.857973 8.935545 9.051622 9.102155 9.125874 9.541025 9.745148 9.337873 9.126396 8.948762 9.088932 8.988095 8.913179 9.286375 8.963693 9.188549 8.862194 INCHIKEY:AHLPHDHHMVZTML-BYPYZUCNSA-N C 5H 12N 2O 2 132.1 9.31 0.046434842 1H-Indazole-3-carboxamide, 1-(5-fluoropentyl)-N-8-quinolinyl-_RT1 7.478922 7.200473 INCHIKEY:GMRIDDSOZRLMAN-UHFFFAOYSA-N C 22H 21FN 4O 376.2 1.82 0.5411308 2-(Trifluoromethyl)thiophenol 8.704746 8.774439 8.797676 8.189799 8.670323 8.372649 8.987206 8.385825 7.771802 8.650916 8.881948 8.765177 8.421622 8.662164 8.157019 8.837175 8.709693 8.705599 8.418932 8.387785 8.451271 8.389215 8.2815 8.480761 INCHIKEY:XVGQHRKNXSUPEF-UHFFFAOYSA-N C 7H 5F 3S 178 9.39 0.21480997 N1-trans-Feruloylagmatine_RT7 8.631545 INCHIKEY:UBMDAKWARMURDL-FNORWQNLSA-N C 15H 22N 4O 3 306.2 20.52 0.46627465 2-(4-Benzoyl-3-hydroxyphenoxy)ethyl acrylate_RT2 6.770584 6.207739 8.814706 8.154904 7.325399 INCHIKEY:NMMXJQKTXREVGN-UHFFFAOYSA-N C 18H 16O 5 312.1 9.58 0.69708866 Kaempferol 3-(2'',3''-diacetylrhamnoside)-7-rhamnoside_RT1 7.165858 7.254029 7.070404 7.0759 6.823166 7.707779 7.519561 7.787211 6.783911 7.399653 INCHIKEY:FRCCTBPYYAMKIB-PVVPWINYSA-N C 31H 34O 16 662.2 8.81 9.81E-05 udp-galactose_RT1 7.923764 7.032962 INCHIKEY:USAZACJQJDHAJH-QFIAFIRLSA-N C 15H 24N 2O 17P 2 566.1 8.21 0.50875837 Sulfamoxole 7.278718 6.848227 INCHIKEY:CYFLXLSBHQBMFT-UHFFFAOYSA-N C 11H 13N 3O 3S 267.1 7.16 0.53020084 3'-Glucosyl-2',4',6'-trihydroxyacetophenone_RT1 7.489055 7.514367 5.463806 6.779579 6.705215 7.356515 6.925827 6.248983 8.136743 8.738872 INCHIKEY:IWMUXTZLTOTAQO-UHFFFAOYNA-N C 14H 18O 9 330.1 5.94 0.11501732 Chromium(III) acetate 6.091735 6.328762 7.852473 7.945711 5.826206 7.614519 7.943179 7.934205 7.830775 7.665916 7.465444 7.295226 5.979209 8.009413 7.907692 7.967274 INCHIKEY:WYYQVWLEPYFFLP-UHFFFAOYSA-K C 6H 9CrO 6 229 7.95 7.22E-04 (2E)-2-(Nitromethylidene)-1-prop-2-enylpyrrolidine_RT1 7.121764 6.646743 INCHIKEY:LWWSULAJWWHYIC-BQYQJAHWSA-N C 8H 12N 2O 2 168.1 1.88 0.5274044 Didymocalyxin B_RT3 8.804063 8.852835 8.803928 8.042868 8.179755 8.007856 7.680138 7.191446 8.262577 8.831143 8.793312 8.440481 INCHIKEY:SYJASFPLLHXQRX-VZZMMMTHSA-N C 28H 22O 7 470.1 8.15 1.20E-09 Platydesminium_RT5 6.046899 7.732522 7.394405 7.528304 8.116267 8.002095 5.579861 7.311521 INCHIKEY:HXSFUGOHWOKESA-UHFFFAOYSA-N C 16H 20NO 3 274.1 21.51 0.588013 Kanzonol V_RT3 7.464093 7.328231 7.261944 7.747241 7.48871 7.424295 7.062726 7.353168 7.50077 7.302436 7.435499 7.529738 7.345726 7.175768 7.578062 7.358737 7.258799 7.454401 7.492858 7.022899 6.842023 7.583827 7.718969 7.618114 INCHIKEY:AKOSXIFOBUWPLU-UHFFFAOYSA-N C 24H 24O 4 376.2 8.57 0.09040759 Biotripyrrin-b_RT3 7.764227 7.706906 7.765402 6.494423 5.427176 7.621546 INCHIKEY:PMIYFUGIVLGYIZ-WOEXBRBNSA-N C 25H 27N 3O 6 465.2 6.96 0.32660827 MLS000862196-01!BW 723C86_RT1 6.047482 7.148131 6.583519 7.854596 INCHIKEY:PYJBJMIBANAOFJ-UHFFFAOYSA-N C 16H 19ClN 2OS 322.1 6.88 0.11528918 5-Hydroxy-N-formylkynurenine_RT4 8.260856 8.061396 8.112734 INCHIKEY:LSTOUSIIVKMJBU-UHFFFAOYSA-N C 11H 12N 2O 5 252.1 7.85 0.64682084 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole_RT3 9.409155 7.668375 8.183737 7.762024 8.478779 INCHIKEY:AYLURHVFAYRSHT-UHFFFAOYSA-N C 11H 10N 4 198.1 8.14 0.5928335 3-Hydroxybenzaldehyde_RT2 6.376367 8.749988 6.798162 6.507178 6.54696 7.987606 6.523286 6.172291 6.366261 6.107439 INCHIKEY:IAVREABSGIHHMO-UHFFFAOYSA-N C 7H 6O 2 122 5.82 0.6123726 2,2-Dihydroperoxypropane_RT3 9.2605 9.18546 9.261757 9.181175 9.057356 9.223709 INCHIKEY:XJHMOGCOFPLTNG-UHFFFAOYSA-N C 3H 8O 4 108 2.6 0.2830924 6,9,12,15,18,21-Tetracosahexaynoic acid_RT3 8.605462 8.685216 6.849033 6.18121 INCHIKEY:NLJRNNBATXZRLC-UHFFFAOYSA-N C 24H 24O 2 344.2 5.81 0.64376575 dehydro-D-arabinono-1,4-lactone 8.300931 8.267793 8.394752 7.273988 7.096431 6.549416 7.572612 6.625746 8.227452 7.283237 7.40265 8.351292 6.642953 8.616498 INCHIKEY:ZZZCUOFIHGPKAK-UWTATZPHSA-N C 5H 6O 5 146 8.58 3.67E-04 Benzoic acid, 4-benzoyl_RT2 7.797464 8.324592 8.733454 8.847141 8.575785 8.780951 8.814382 INCHIKEY:IFQUPKAISSPFTE-UHFFFAOYSA-N C 14H 10O 3 226.1 2.92 4.67E-04 1,8-Octanedithiol_RT1 9.62851 8.447748 INCHIKEY:PGTWZHXOSWQKCY-UHFFFAOYSA-N C 8H 18S 2 178.1 1.75 0.50098526 3-Isopropenylpentanedioic acid_RT3 9.272623 9.255669 9.185811 9.640556 9.107612 9.149172 9.12929 9.943408 8.947171 9.199902 8.68316 8.079072 INCHIKEY:PULOWZXUQOLRBK-UHFFFAOYSA-N C 8H 12O 4 172.1 5.79 0.62701267 Chlormequat cation_RT7 8.883869 INCHIKEY:JUZXDNPBRPUIOR-UHFFFAOYSA-N C 5H 13ClN 122.1 22.87 0.46627465 1H-Pyrrole-3-propanoic acid, 5-[(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- 7.327434 6.316655 6.354491 6.68992 6.286525 6.3957 7.671472 7.351127 6.26568 INCHIKEY:NHFDRBXTEDBWCZ-ZROIWOOFSA-N C 18H 18N 2O 3 310.1 7.96 0.012717054 Furaneol 4-(6-malonylglucoside) 6.468287 8.21631 8.325424 7.156486 INCHIKEY:QJYOBEMAMLWZTF-UHFFFAOYNA-N C 15H 20O 11 376.1 8.22 0.6662458 Diazodinitrophenol 8.043327 7.786952 INCHIKEY:IUKSYUOJRHDWRR-UHFFFAOYSA-N C 6H 2N 4O 5 210 8.98 0.54286927 2-Ethylhexyl diphenyl phosphate_RT1 7.830508 7.303536 INCHIKEY:CGSLYBDCEGBZCG-UHFFFAOYSA-N C 20H 27O 4P 362.2 1.84 0.5243729 Gallagic acid 6.403654 7.963064 7.914135 7.847535 7.837343 7.549421 INCHIKEY:FMQVGTFRDKFGPD-UHFFFAOYNA-N C 28H 12O 16 604 14.1 0.002141782 Naftifine_RT2 8.564901 8.623016 8.594791 INCHIKEY:OZGNYLLQHRPOBR-DHZHZOJOSA-N C 21H 21N 287.2 5.65 0.092622556 5,8-Dimethoxychalepensin 8.072362 8.249269 7.311364 6.889748 8.188685 8.233397 7.772593 7.196287 7.283557 8.448773 6.191428 8.314093 6.685726 8.47118 8.153042 8.517546 INCHIKEY:KHRPPPVMZUBIOV-UHFFFAOYSA-N C 18H 18O 5 314.1 8.98 4.81E-04 Cluster of Medicarpin 3-O-(6'-malonylglucoside) 7.325891 5.850204 6.384989 8.055026 7.861526 7.969685 8.186124 8.24061 8.147202 6.706804 7.14507 5.471072 8.153167 8.120891 8.069231 7.686626 6.80174 6.403174 8.429735 8.35176 8.230925 INCHIKEY:BQAJKXKYTQTBDK-UHFFFAOYNA-N C 25H 26O 12 518.1 9.74 2.34E-06 Phthalic anhydride_RT3 9.079747 INCHIKEY:LGRFSURHDFAFJT-UHFFFAOYSA-N C 8H 4O 3 148 9.41 0.46627465 Histidinal_RT6 9.183056 INCHIKEY:VYOIELONWKIZJS-UHFFFAOYSA-N C 6H 9N 3O 139.1 9.12 0.46627465 Dibutyl disulfide_RT6 9.195273 INCHIKEY:CUDSBWGCGSUXDB-UHFFFAOYSA-N C 8H 18S 2 178.1 10.08 0.46627465 Triethyl citrate_RT1 5.966125 5.984477 6.87602 6.665485 6.696424 8.364453 6.895748 6.6153 6.751738 6.171962 6.025881 8.079762 6.768256 6.7585 6.833746 6.803261 5.978595 6.819271 7.082205 INCHIKEY:DOOTYTYQINUNNV-UHFFFAOYSA-N C 12H 20O 7 276.1 1.54 0.685638 4,6-Dinitroresorcinol 7.006295 7.457329 7.077823 6.57745 7.504119 7.267217 8.075652 7.879208 7.745877 8.384824 7.845494 8.107826 INCHIKEY:MBXIRNHACKAGPA-UHFFFAOYSA-N C 6H 4N 2O 6 200 8.36 0.001273096 Glycerol 1-propanoate diacetate_RT1 8.601852 8.481397 INCHIKEY:LVONJPHZHFUJEU-UHFFFAOYNA-N C 10H 16O 6 232.1 1.88 0.5535116 Salithion 7.946918 9.291387 8.048437 8.055452 8.228681 7.968089 8.221646 9.391058 INCHIKEY:OUNSASXJZHBGAI-UHFFFAOYSA-N C 8H 9O 3PS 216 10.15 0.78506035 Viscutin 1_RT2 7.999754 8.637247 7.754166 8.26228 8.502995 8.78154 8.81723 8.390628 8.552335 8.701456 7.223241 8.878916 8.354102 8.392148 INCHIKEY:TXPZFODNQVHXLF-RLFCAORJSA-N C 27H 26O 11 526.1 10 7.21E-07 Delphinidin 3-(2''-galloylgalactoside) 7.214629 7.106913 6.006014 6.924913 7.087399 6.347775 7.222775 7.483299 INCHIKEY:DPASDXFUYSHIAA-RWAKENDOSA-O C 28H 25O 16 617.1 8.14 0.13677293 Buclizine_RT2 6.731042 7.228341 7.357331 7.340563 7.087265 7.066974 7.698052 7.80507 INCHIKEY:MOYGZHXDRJNJEP-UHFFFAOYSA-N C 28H 33ClN 2 432.2 5.78 0.07040596 1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo- 6.304256 8.049855 7.929097 8.078443 7.736798 7.741845 8.100114 7.791614 7.802701 7.592195 8.219674 INCHIKEY:LZGGUFLRKIMBDQ-YHYXMXQVSA-N C 13H 11NO 4 245.1 10.44 6.01E-06 Buclizine_RT1 7.129069 6.210484 INCHIKEY:MOYGZHXDRJNJEP-UHFFFAOYSA-N C 28H 33ClN 2 432.2 1.82 0.5078763 Ioxynil-methyl_RT2 7.881092 8.076044 8.314502 7.853354 INCHIKEY:LDZMXYUHLHAQAY-UHFFFAOYSA-N C 8H 5I 2NO 384.8 20.73 0.24964562 Ethyl propyl disulfide_RT2 8.120671 7.6796 7.827693 6.317332 7.133764 INCHIKEY:SNGRPWPVGSSZGV-UHFFFAOYSA-N C 5H 12S 2 136 6.7 7.99E-07 Butyl isopropyl disulfide_RT2 8.67272 8.731127 9.401398 9.411333 9.266752 INCHIKEY:HODYAASMHKKQBS-UHFFFAOYSA-N C 7H 16S 2 164.1 2.9 0.7099195 (6RS)-22-hydroxy-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-hydroxy-23,24,25,26,27-pentanorcholecalciferol 6,19-sulfur dioxide adduct_RT1 7.185384 6.203822 INCHIKEY:ZMPGFJMASMWZRK-RMZXUFQGSA-N C 22H 34O 4S 394.2 1.79 0.50599784 10,11-Dihydro-12R-hydroxy-leukotriene C4 9.30259 9.122396 8.874925 INCHIKEY:GULYHEJDDHEDJT-SAMPCDQUNA-N C 30H 49N 3O 10S 643.3 6.87 0.62986445 Methyl-3-ethyl-butanoate_RT3 8.130999 7.384478 INCHIKEY:LBUDVZDSWKZABS-UHFFFAOYSA-M C 7H 13O 2 129.1 8.28 0.5139492 Pulchellidin 3-glucoside 7.471944 6.591246 7.551477 7.692681 7.444045 7.704918 7.969312 7.945486 7.105067 7.351839 7.562599 7.664284 5.382268 7.842333 7.536894 7.402599 INCHIKEY:AXHJFMYMJAQWDM-BMSZIAFZSA-O C 22H 23O 12 479.1 9.01 0.010279709 4-amino-5-hydroxymethyl-2-methylpyrimidine_RT7 9.204714 INCHIKEY:VUTBELPREDJDDH-UHFFFAOYSA-N C 6H 9N 3O 139.1 10.78 0.46627465 Histidinyl-Tyrosine_RT3 6.569776 7.944296 6.899481 6.598327 8.665836 6.482393 6.722903 6.661074 INCHIKEY:HTOOKGDPMXSJSY-UHFFFAOYSA-N C 15H 18N 4O 4 318.1 5.67 0.74922717 Rescinnamine 7.713573 8.037106 8.247033 8.471318 8.428588 8.475642 8.046061 8.240248 7.720174 8.199141 8.868583 INCHIKEY:SZLZWPPUNLXJEA-JXMROGBWSA-N C 35H 42N 2O 9 634.3 7.3 0.20439225 PE(15:1(9Z)/0:0) 7.510982 7.58169 7.565718 8.050522 7.989528 8.268407 7.147173 6.13263 7.903412 7.557505 7.505649 7.546172 7.848916 7.962549 INCHIKEY:MTAKQPCXFDXVHS-LIXSYLKWSA-N C 20H 40NO 7P 437.3 6.9 0.002237243 Citrulline_RT4 7.859542 8.072434 7.800419 7.792644 8.201892 8.303259 7.34729 8.659234 7.674531 6.149127 6.42796 INCHIKEY:RHGKLRLOHDJJDR-BYPYZUCNSA-N C 6H 13N 3O 3 175.1 17.02 0.023117987 4-Pyridylamidoxime_RT5 9.225876 8.488925 9.279741 9.151348 INCHIKEY:ZUUATXHRJFHSGO-UHFFFAOYSA-N C 6H 7N 3O 137.1 7.56 0.71545196 Acetophenazine_RT1 6.431831 6.400639 8.886854 8.704468 7.698009 8.524037 8.702691 8.791448 INCHIKEY:WNTYBHLDCKXEOT-UHFFFAOYSA-N C 23H 29N 3O 2S 411.2 4.62 2.39E-10 Murrayanol_RT1 7.70578 7.920327 INCHIKEY:RTEIBQDXHHQYRJ-CXUHLZMHSA-N C 24H 29NO 2 363.2 1.88 0.54621595 Demexiptiline_RT2 8.652609 8.86641 INCHIKEY:SEDQWOMFMIJKCU-UHFFFAOYSA-N C 18H 18N 2O 278.1 5.59 0.5462759 (+)-Ligballinol 7.93617 7.533961 7.208494 6.968064 7.378025 7.10553 7.140229 7.131834 7.424043 8.162916 7.264044 7.427117 INCHIKEY:AYMLHOROIXAYPH-UHFFFAOYNA-N C 18H 18O 4 298.1 8.26 1.07E-04 Ethyl aconitate_RT2 8.464779 INCHIKEY:ANIDMCPGEUWERH-PLNGDYQASA-N C 8H 10O 6 202 8.54 0.46627465 Esprocarb_RT2 8.978493 8.734183 8.994373 INCHIKEY:BXEHUCNTIZGSOJ-UHFFFAOYSA-N C 15H 23NOS 265.2 3.01 0.17998709 6-Hydroxycoumarin_RT2 8.443746 7.983675 8.255109 8.347208 7.678177 6.084284 7.85134 8.349993 8.998794 9.057795 9.024409 INCHIKEY:CJIJXIFQYOPWTF-UHFFFAOYSA-N C 9H 6O 3 162 10.43 2.23E-05 Cysteinyl-Serine_RT2 6.150385 7.474582 7.69943 8.832387 8.660927 8.696232 7.867744 8.889586 INCHIKEY:YXQDRIRSAHTJKM-UHFFFAOYSA-N C 6H 12N 2O 4S 208.1 3.01 1.20E-04 Lehmannin_RT2 8.329146 INCHIKEY:JUKXEUCJMRWMTL-UHFFFAOYSA-N C 25H 28O 5 408.2 5.6 0.46627465 1H-Indole-3-carboxamide, 1-pentyl-N-(phenylmethyl)-_RT1 8.111697 7.288522 INCHIKEY:OLACYTSBFXCDOH-UHFFFAOYSA-N C 21H 24N 2O 320.2 1.8 0.5110562 6-Hydroxytropinone 8.176016 8.124293 8.549425 6.007678 8.59125 8.556014 7.422983 10.32688 8.395043 8.798051 8.509645 8.767852 8.483821 6.81478 6.889362 8.055551 8.319761 8.309668 8.700754 6.149433 INCHIKEY:UOHSTKWPZWFYTF-LSBSRIOGSA-N C 8H 13NO 2 155.1 2.18 0.52507824 DL-.alpha.-Lipoamide_RT3 9.151914 INCHIKEY:FCCDDURTIIUXBY-SSDOTTSWSA-N C 8H 15NOS 2 205.1 18.13 0.46627465 GDP-4-Dehydro-6-L-deoxygalactose 7.027417 7.784338 6.333454 7.132621 8.049569 8.01561 7.711446 7.873537 8.19229 8.119435 INCHIKEY:PNHLMHWWFOPQLK-GTXIGXBOSA-N C 16H 23N 5O 15P 2 587.1 5.82 8.26E-07 Val-Pro_RT1 6.940271 7.235446 6.687863 9.354308 7.202433 7.135127 7.241044 6.982764 7.268087 7.003565 INCHIKEY:GIAZPLMMQOERPN-YUMQZZPRSA-N C 10H 18N 2O 3 214.1 1.52 0.12798336 5-Hydroxy-7,2'-dimethoxyflavone_RT1 8.232838 INCHIKEY:AYJUELGFLABMLR-UHFFFAOYSA-N C 17H 14O 5 298.1 2.15 0.46627465 Pyrrole-2-carboxaldehyde_RT2 6.868686 6.347813 6.404089 7.359587 5.891563 INCHIKEY:ZSKGQVFRTSEPJT-UHFFFAOYSA-N C 5H 5NO 95 5.67 0.53169185 2,2-Dihydroperoxypropane_RT5 9.688391 9.723873 9.013984 9.297026 9.403434 9.981393 9.480273 9.66979 9.533372 9.35549 9.428555 9.230084 9.005404 9.445004 INCHIKEY:XJHMOGCOFPLTNG-UHFFFAOYSA-N C 3H 8O 4 108 2.46 0.027505508 4-Hydroxy-Benzotriazol_RT3 9.722148 9.27445 9.528411 9.593042 9.298239 9.548217 9.442978 9.430581 9.426281 9.338402 9.267334 9.093865 9.505634 INCHIKEY:NPZTUJOABDZTLV-UHFFFAOYSA-N C 6H 5N 3O 135 2.84 0.9845291 1-Isothiocyanato-6-(methylthio)hexane_RT2 7.813272 7.86076 9.015441 8.56214 8.422498 6.225102 9.206959 8.096949 8.623684 6.182031 6.366363 INCHIKEY:YIBXPFAXPUDDTK-UHFFFAOYSA-N C 8H 15NS 2 189.1 27.28 0.3653856 Isosilybin 7.529575 7.607781 7.708982 7.615538 7.698922 7.826349 8.293937 7.700672 6.782592 8.133636 8.068376 8.23201 6.523712 7.657299 7.724252 6.575313 INCHIKEY:FDQAOULAVFHKBX-UHFFFAOYNA-N C 25H 22O 10 482.1 8.81 0.013373796 Cupriethylenediamine_RT2 8.343617 INCHIKEY:DWNDOWPLWVPZOT-UHFFFAOYSA-N C 4H 14CuN 4 181.1 5.6 0.46627465 1-(Methylthio)-1-hexanethiol_RT11 9.190657 9.28323 9.11478 9.017311 9.159505 9.039362 8.814899 9.361006 9.197082 9.047926 9.093658 9.000842 9.654803 9.265785 9.254668 9.173346 8.848138 8.776044 9.214599 6.580009 9.221053 INCHIKEY:RVLJKGCMYBJOLZ-UHFFFAOYNA-N C 7H 16S 2 164.1 23.5 0.26576102 Starch acetate_RT2 7.129413 5.935399 7.288712 7.246036 7.039002 7.349594 7.064073 7.15056 7.025843 6.906088 7.34901 7.359084 7.671779 INCHIKEY:LFSNZQYOCQSGEL-UHFFFAOYNA-N C 12H 18O 9 306.1 9.02 1.81E-05 Demexiptiline_RT1 6.703211 6.365625 6.626459 7.253298 7.26427 6.786669 8.886366 7.446861 7.251117 7.405481 7.037661 6.495031 9.00297 7.625685 7.533128 7.626919 7.146863 6.417062 6.936429 7.134955 7.688808 INCHIKEY:SEDQWOMFMIJKCU-UHFFFAOYSA-N C 18H 18N 2O 278.1 1.54 0.73608464 Bis(3-tert-butyl-2-hydroxy-5-methylphenyl) sulfide_RT1 7.976344 7.940443 8.254045 8.442156 INCHIKEY:MQWCQFCZUNBTCM-UHFFFAOYSA-N C 22H 30O 2S 358.2 1.99 0.5195987 MLS000697730-01!_RT2 6.443214 7.51335 7.778687 7.529629 6.999464 7.093166 6.807056 7.437126 INCHIKEY:IYRMWMYZSQPJKC-UHFFFAOYSA-N C 15H 10O 6 286 8.67 1.57E-04 Artonin K_RT1 9.435164 9.547535 9.039778 7.870673 10.36518 10.0775 8.097602 7.976845 6.017409 10.45489 8.500551 8.502176 9.667727 9.513435 INCHIKEY:NMKFZSNRHNHWLX-UHFFFAOYSA-N C 21H 18O 7 382.1 8.44 0.70901465 N-(4-Hydroxycinnamoyl)tyrosine 9.357755 10.03033 9.751637 9.375035 9.05323 8.426852 9.515627 9.650537 7.706529 8.581123 8.472706 8.511854 9.338132 9.626839 9.052519 8.853311 8.910371 8.104021 9.53002 9.849109 10.07423 9.236232 9.500374 9.105769 INCHIKEY:LEEDEKWKJVUWGA-BJMVGYQFNA-N C 18H 17NO 5 327.1 8.55 0.042649012 Ephedrannin A 7.913795 6.630458 7.433033 7.138213 6.85072 6.941534 6.678741 8.425208 8.531218 8.435501 INCHIKEY:GPBSBBVDERLESN-KWRBWDCJNA-N C 30H 20O 11 556.1 9.58 6.97E-06 Furaneol acetate_RT1 8.455053 8.007293 INCHIKEY:VPKIUOQJQJVLRW-UHFFFAOYNA-N C 8H 10O 4 170.1 1.88 0.5290941 Tryptophyl-Gamma-glutamate_RT1 8.074111 6.364904 6.14204 7.419015 6.265231 6.102149 6.671322 INCHIKEY:FNGTUNXVLUYBPN-UHFFFAOYSA-N C 16H 20N 4O 4 332.1 1.62 0.77330303 D-Erythroascorbic acid 1'-a-D-glucoside 7.581043 7.377054 INCHIKEY:VMBZDIQDNQIPAL-UHFFFAOYNA-N C 11H 16O 10 308.1 8.89 0.5470642 Malathion monocarboxylic acid_RT1 5.880564 6.372714 7.157624 8.595537 6.540734 7.170067 8.584456 6.439889 6.324394 INCHIKEY:FARGSBYVTRDSKX-UHFFFAOYNA-N C 8H 15O 6PS 2 302 8.4 0.00134545 L-2,3-Dihydrodipicolinate 7.925364 8.105048 INCHIKEY:UWOCFOFVIBZJGH-UHFFFAOYSA-N C 7H 7NO 4 169 8.45 0.5490064 Gossyvertin 6.487573 7.564898 7.446633 6.76953 7.462711 INCHIKEY:WDKQNEBNLKMOLB-UHFFFAOYSA-N C 16H 18O 4 274.1 7.38 0.002519282 2-Chloro-3-deazaadenosine_RT2 7.289045 6.723226 6.990557 7.179024 7.483561 INCHIKEY:LIDWXUGNGGWNEU-MGUDNFKCSA-N C 11H 13ClN 4O 4 300.1 9.46 0.46188584 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone_RT1 6.983417 6.851662 6.756783 7.901006 7.012925 6.771947 6.811207 7.646414 6.701308 6.814827 6.957587 6.440706 5.997522 6.804753 7.081201 INCHIKEY:TXTNKDRGVWKECN-UHFFFAOYNA-N C 12H 18O 6 258.1 1.69 0.41290328 5-chloropentanoic acid 8.44743 8.376331 INCHIKEY:YSXDKDWNIPOSMF-UHFFFAOYSA-N C 5H 9ClO 2 136 3.7 0.55664253 3-Amino-1-methyl-5H-pyrido[4,3-b]indole_RT5 8.220414 8.479086 8.572126 INCHIKEY:LKKMLIBUAXYLOY-UHFFFAOYSA-N C 12H 11N 3 197.1 9.98 0.027677078 Imidazolelactic acid_RT3 7.794559 8.009066 8.073268 INCHIKEY:JTYMXXCJQKGGFG-UHFFFAOYSA-N C 6H 8N 2O 3 156.1 8.86 4.22E-08 20:2 Campesteryl ester_RT1 8.134664 INCHIKEY:JMZUXJNBQPJJAT-CKSJQWPNSA-N C 48H 82O 2 690.6 10.85 0.46627465 Sulfinpyrazone sulfide_RT1 8.697863 INCHIKEY:PLGXGMUJUXKCDD-UHFFFAOYSA-N C 23H 20N 2O 2S 388.1 8.05 0.46627465 1-Hydroxy-Benzotriazol_RT5 9.708094 9.743964 9.029594 9.563276 10.16805 9.515007 9.277613 9.315519 INCHIKEY:ASOKPJOREAFHNY-UHFFFAOYSA-N C 6H 5N 3O 135 3.78 0.5785212 2-Phenylethyl 2-aminobenzoate 8.453925 6.642613 8.332377 INCHIKEY:PXWNBAGCFUDYBE-UHFFFAOYSA-N C 15H 15NO 2 241.1 3.44 0.5864586 Glycerol tripropanoate_RT2 7.973934 6.417227 6.854728 7.361273 7.631855 6.360116 7.180155 8.71726 7.639928 7.503335 7.616154 7.094086 6.882043 7.59683 7.63036 7.669746 7.215476 6.679985 7.023441 6.626509 7.293234 7.750513 INCHIKEY:YZWRNSARCRTXDS-UHFFFAOYSA-N C 12H 20O 6 260.1 1.84 0.6394378 4-Methyl-2-phenyl-2-pentenal 7.271977 6.711787 5.946106 6.25737 7.777138 8.098817 7.317182 7.463768 8.035908 7.470924 6.770898 INCHIKEY:ULRYRAHIBWLZKC-XYOKQWHBSA-N C 12H 14O 174.1 9.18 1.81E-05 Tyr-Asp-Lys 8.925894 5.918407 INCHIKEY:JFDGVHXRCKEBAU-UHFFFAOYSA-N C 19H 28N 4O 7 424.2 5.59 0.4820988 3-Cyano-6-methylchromone 7.591592 8.102034 6.677556 8.432197 7.863434 8.263941 8.349588 7.621333 8.375269 8.383355 8.344761 INCHIKEY:FNRLRLMPBIRUSQ-UHFFFAOYSA-N C 11H 7NO 2 185 7.81 1.13E-04 1H-Pyrazolo[3,4-c]pyridazin-3-amine, 5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-_RT2 7.001379 7.451451 7.701108 6.731602 INCHIKEY:XVECMUKVOMUNLE-UHFFFAOYSA-N C 18H 13N 7 327.1 5.82 0.40930554 L-leucyl-L-proline _RT4 7.925661 7.714966 7.376725 7.647596 7.90262 INCHIKEY:VTJUNIYRYIAIHF-UHFFFAOYSA-N C 11H 20N 2O 3 228.1 6.9 0.6320682 C.I. Food Black 2 8.089628 8.171972 8.088995 7.143 6.442022 INCHIKEY:DUUHLAZWLLCPSP-DUJDKOHPSA-N C 26H 19N 5O 13S 4 737 8.32 3.17E-09 Methyl 2,4,6-trihydroxybenzoate_RT2 8.157556 INCHIKEY:AQDIJIAUYXOCGX-UHFFFAOYSA-N C 8H 8O 5 184 8.38 0.46627465 Coriandrone C_RT1 7.890259 8.671278 8.864741 INCHIKEY:KFOFBVHBCDBMPK-UHFFFAOYSA-N C 13H 10O 5 246.1 5.01 1.69E-04 omega-hydroxyfinasteride_RT2 6.687643 7.750157 7.043348 6.45892 INCHIKEY:LVMYOUOJYSDZSC-UHFFFAOYNA-N C 22H 34N 2O 3 374.3 21.33 0.003916073 Cyanidin-3-arabinoside 7.452016 7.543182 7.820992 8.790267 7.661182 8.308324 6.24776 6.39094 INCHIKEY:SUWQOXQHTBNOSP-UHFFFAOYSA-M C 20H 19ClO 10 454.1 8 0.06527165 Pentaporphyrin I_RT4 5.509497 6.673489 8.190686 7.484717 8.099468 7.114335 INCHIKEY:JZRYQZJSTWVBBD-CEVVSZFKSA-N C 20H 14N 4 310.1 10.04 0.3281501 lanosteryl oleate_RT2 8.282589 INCHIKEY:DKYFEOWQCCNWLB-GYZZQDEESA-N C 48H 82O 2 690.6 11.36 0.46627465 4-Hydroxy-5-methyl-3(2H)-thiophenone 7.303625 8.020212 7.623319 6.403991 7.777965 8.085221 7.214326 7.06002 7.077256 6.21083 INCHIKEY:GIVVLEIYPVKDNV-UHFFFAOYSA-N C 5H 6O 2S 130 8.26 6.88E-04 2-O-Methylcytosine_RT1 9.609341 8.714678 7.928873 INCHIKEY:DHYLZDVDOQLEAQ-UHFFFAOYSA-N C 5H 7N 3O 125.1 1.85 0.57703924 Kenposide B_RT3 7.270381 INCHIKEY:XOSSHORSTHFGFX-UHFFFAOYNA-N C 21H 36O 10 448.2 5.6 0.46627465 Clenproperol 7.210151 7.076489 INCHIKEY:JXUDZCJTCKCTQK-UHFFFAOYSA-N C 11H 16Cl 2N 2O 262.1 8.14 0.552554 Ferulic acid 4-sulfate 7.074756 6.95021 8.62523 8.359571 6.679985 6.530093 7.415706 6.610909 7.068539 7.834045 8.278392 8.062476 7.890659 INCHIKEY:PZPATWACAAOHTJ-HWKANZROSA-N C 10H 10O 7S 274 8.36 0.015222462 6-Sialylgalactose 8.472754 7.321274 7.414908 8.410812 7.829401 7.889094 7.973263 7.850994 8.520988 8.244923 8.795044 7.67042 7.351081 8.592695 8.798965 8.707641 8.25103 7.686267 7.775566 8.649884 8.611601 8.62904 INCHIKEY:ZWJUGLBUMFWRAR-TXFPQSCTSA-N C 17H 29NO 14 471.2 8.97 0.001861749 2,3-Diaminosalicylic acid_RT3 6.363235 7.13475 7.977187 8.178962 6.695393 7.759067 8.179485 6.84271 7.703983 8.18035 7.27838 7.80699 7.863225 7.524529 7.12786 6.919405 INCHIKEY:CGKSFNAGRBJNJO-UHFFFAOYSA-N C 7H 8N 2O 3 168.1 8.83 1.57E-04 Aspalatone_RT2 7.556532 7.153896 6.624465 6.941183 8.876222 6.161082 6.224687 6.839596 INCHIKEY:JVBIZYPCGNCWIT-UHFFFAOYSA-N C 15H 12O 6 288.1 7.84 0.27894473 Viscutin 1_RT1 6.209826 6.920547 7.402426 6.917323 7.754271 7.29705 7.498558 6.984029 7.56541 7.39739 6.933679 7.349307 7.432121 6.711781 6.650424 6.782114 INCHIKEY:TXPZFODNQVHXLF-RLFCAORJSA-N C 27H 26O 11 526.1 8.94 0.27460468 xI-Dihydro-2-methyl-3(2H)-thiophenone 8.290438 8.835954 8.183865 INCHIKEY:YMZZPMVKABUEBL-UHFFFAOYNA-N C 5H 8OS 116 8.91 0.5958039 Dihydronaringenin-O-sulphate 7.682332 7.831498 7.907855 7.938862 8.342792 7.799842 7.854949 8.0902 7.925622 8.210985 8.338064 8.303762 8.239821 7.466711 7.843883 7.81721 7.536242 7.264328 7.445035 INCHIKEY:IKBKWHISHDVLNO-UHFFFAOYSA-N C 15H 14O 8S 354 8.88 0.014486193 Myricetin 3-(2'',3'',4''-triacetylxyloside) 7.552593 7.487534 7.395456 7.52873 7.775627 7.550195 7.699669 7.599299 6.866049 7.298986 7.989858 INCHIKEY:GKPQKEFGTHNHKX-SORZPGIJSA-N C 26H 24O 15 576.1 9.23 0.13299295 2-(4-Methyl-5-thiazolyl)ethyl hexanoate 6.975375 7.224445 7.45387 6.913489 6.69151 7.088073 7.442058 7.698092 7.786885 INCHIKEY:VJULDCZELAIZHC-UHFFFAOYSA-N C 12H 19NO 2S 241.1 7.58 2.05E-06 (+)-Quebrachidine_RT3 8.185272 8.342201 INCHIKEY:RLUORQGMBKDXPO-YPRQXNDCNA-N C 21H 24N 2O 3 352.2 5.59 0.55079174 Conferone_RT2 7.998932 8.320648 8.435118 6.290481 8.650747 8.34167 8.482259 7.860113 7.951868 8.50994 8.616548 6.416695 INCHIKEY:VPAXJOUATWLOPR-UHFFFAOYNA-N C 24H 28O 4 380.2 4.97 0.018060809 Tofisopam_RT1 7.073953 6.108333 INCHIKEY:RUJBDQSFYCKFAA-UHFFFAOYNA-N C 22H 26N 2O 4 382.2 1.8 0.5064582 5-Hydroxy-2-furoic acid_RT2 8.617193 8.807567 INCHIKEY:JVUTYZQGCHCOPB-UHFFFAOYSA-N C 5H 4O 4 128 6.4 0.54815507 D-ORNITHINE_RT3 8.575123 INCHIKEY:AHLPHDHHMVZTML-UHFFFAOYNA-N C 5H 12N 2O 2 132.1 15.98 0.46627465 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine 8.390848 8.666907 8.344501 8.653575 8.029022 7.881476 9.342301 8.703355 8.675176 7.534685 9.592297 8.637249 8.656085 7.773948 7.885351 7.560174 INCHIKEY:HKZZYGFWIFKKIR-UHFFFAOYSA-N C 10H 9N 5 199.1 4.99 0.3556878 6,9,12,15,18,21-Tetracosahexaynoic acid_RT2 8.60924 8.789948 7.948634 8.685402 8.945623 8.706244 8.992454 8.724388 8.331288 8.712994 8.896843 8.575624 8.53783 8.727949 8.588071 6.309276 6.986989 INCHIKEY:NLJRNNBATXZRLC-UHFFFAOYSA-N C 24H 24O 2 344.2 3.38 0.31137708 Esprocarb_RT4 8.367441 7.307749 INCHIKEY:BXEHUCNTIZGSOJ-UHFFFAOYSA-N C 15H 23NOS 265.2 11.4 0.50387764 Potassium perchlorate_RT5 8.090529 7.998903 8.096764 8.506886 8.421949 8.531618 INCHIKEY:YLMGFJXSLBMXHK-UHFFFAOYSA-M ClKO 4 137.9 20.97 5.55E-16 N-Undecylbenzenesulfonic acid_RT2 8.5394 8.670929 INCHIKEY:UCDCOJNNUVYFKJ-UHFFFAOYSA-N C 17H 28O 3S 312.2 29.74 0.5527111 Murrayanol_RT3 8.593062 INCHIKEY:RTEIBQDXHHQYRJ-CXUHLZMHSA-N C 24H 29NO 2 363.2 5.78 0.46627465 2-Bromo-4'-phenylacetophenone 7.537934 7.558496 7.813419 8.825833 7.598869 8.361397 6.665645 6.470698 INCHIKEY:KGHGZRVXCKCJGX-UHFFFAOYSA-N C 14H 11BrO 274 7.97 0.07687186 Neryl arabinofuranosyl-glucoside_RT2 7.589528 6.784972 6.129059 INCHIKEY:AWDKYYYAAQQLEF-GHXNOFRVNA-N C 21H 36O 10 448.2 5.61 0.4307436 3,4-Methylenedioxybenzoic acid_RT1 7.815483 8.140348 8.050341 7.262093 9.332993 8.264672 INCHIKEY:VDVJGIYXDVPQLP-UHFFFAOYSA-N C 8H 6O 4 166 6.36 8.43E-04 Onogenin 7-O-glucoside_RT2 9.58534 9.149661 9.449447 9.100181 8.863181 8.91667 9.482771 9.240035 4.871596 8.959364 8.554744 8.840129 9.359488 8.732218 4.428056 7.890979 8.109933 9.611527 9.594106 9.749858 8.805428 9.121353 9.125014 INCHIKEY:MUMZCCFWSDSRJP-UHFFFAOYSA-N C 23H 24O 11 476.1 9.05 0.30868378 PA(18:4(6Z,9Z,12Z,15Z)/0:0)_RT1 6.914319 INCHIKEY:AHLQLKDUCYXYLC-VAVNNBBDSA-N C 21H 35O 7P 430.2 1.93 0.46627465 6,8-Dihydroxypurine 8.208577 8.084009 INCHIKEY:BYUOBSUZYQAFJM-UHFFFAOYSA-N C 5H 4N 4O 2 152 5.61 0.5532175 Lymecycline 6.893833 7.82261 6.792286 7.806099 INCHIKEY:AHEVKYYGXVEWNO-UEPZRUIBSA-N C 29H 38N 4O 10 602.3 6.8 0.42557085 Didymocalyxin B_RT1 7.556193 8.102564 7.612228 7.749705 8.11914 7.959779 7.519239 INCHIKEY:SYJASFPLLHXQRX-VZZMMMTHSA-N C 28H 22O 7 470.1 1.58 1.46E-05 Tetrahydroalstonine_RT2 6.325818 6.445331 6.181737 8.33329 6.722925 6.58647 6.729806 6.424425 6.699008 INCHIKEY:GRTOGORTSDXSFK-DLLGKBFGSA-N C 21H 24N 2O 3 352.2 1.53 0.2631708 Gonyautoxin VI 6.442524 8.746309 7.193642 6.816568 5.659765 6.413606 8.813655 6.315331 6.852345 8.811695 7.217957 6.834758 7.025623 6.769253 INCHIKEY:ALRRPAKWGUBPBK-UHFFFAOYNA-N C 10H 17N 7O 8S 395.1 8.05 0.005071444 3-Methylcytosine _RT2 8.360065 INCHIKEY:KOLPWZCZXAMXKS-UHFFFAOYSA-N C 5H 7N 3O 125.1 3.12 0.46627465 N'-((8-Hydroxy-2-quinolinyl)methylene)-3-phenylpropanohydrazide_RT2 7.087383 7.423367 7.752715 5.96499 6.544187 7.695453 7.673091 7.596103 8.351254 8.0892 7.907163 8.663754 8.981566 8.683619 INCHIKEY:IBBFFYQBJRPFRH-DEDYPNTBSA-N C 19H 17N 3O 2 319.1 8.49 6.88E-12 Didymocalyxin B_RT2 6.600551 6.497584 8.237825 8.941582 8.591126 7.143783 7.698246 6.822591 8.565445 9.045191 8.867859 7.089074 7.213371 7.182096 6.902309 7.711531 7.61687 6.219803 7.022223 7.172775 8.694274 7.470712 7.433185 INCHIKEY:SYJASFPLLHXQRX-VZZMMMTHSA-N C 28H 22O 7 470.1 5.88 2.99E-05 Butyl salicylate_RT2 8.51182 8.534958 6.541498 6.310769 8.09155 8.767589 INCHIKEY:YFDUWSBGVPBWKF-UHFFFAOYSA-N C 11H 14O 3 194.1 4.88 0.013312792 N-Acetylserotonin glucuronide 6.936428 6.535728 6.627956 8.338503 7.265407 8.282856 6.893315 7.094065 INCHIKEY:DRKQFNYKSNWOTC-UHFFFAOYNA-N C 18H 22N 2O 8 394.1 7.52 0.2830298