#METABOLOMICS WORKBENCH sbhattacharya_20170526_131347 DATATRACK_ID:925 STUDY_ID:ST000612 ANALYSIS_ID:AN000937 PROJECT_ID:PR000448 VERSION 1 CREATED_ON May 28, 2017, 1:05 pm #PROJECT PR:PROJECT_TITLE Sphingolipid Profiling of Human Aqueous Humor and Trabecular Meshwork in PR:PROJECT_TITLE Glaucomatous and Control eyes PR:PROJECT_SUMMARY Using a triple quadrupole mass spectrometer and direct infusion lipidomics we PR:PROJECT_SUMMARY identified various sphingolipids present in both the aqueous humor and PR:PROJECT_SUMMARY trabecular meshwork of the human eye and compared them between glaucomatous and PR:PROJECT_SUMMARY control groups. PR:INSTITUTE University of Miami PR:LAST_NAME Bhattacharya PR:FIRST_NAME Sanjoy PR:ADDRESS 1638 NW 10th Avenue, Miami, Florida, 33136, USA PR:EMAIL sbhattacharya@med.miami.edu PR:PHONE 3054824103 #STUDY ST:STUDY_TITLE Sphingolipid Analysis of Human Aqueous Humor in Glaucomatous and Control eyes ST:STUDY_SUMMARY This study examined the profiles of sphin¬golipids and ceramides present in the ST:STUDY_SUMMARY aqueous humor (AH) of human control and POAG donors. Furthermore, we ST:STUDY_SUMMARY quantitatively compared distinct differences between glaucomatous and ST:STUDY_SUMMARY age-matched control eyes, identifying potential molecules for further ST:STUDY_SUMMARY experimentation to determine their biological role in modulating cell behavior. ST:STUDY_SUMMARY Lipids were identified and ratiometrically quantified in a two-step process ST:STUDY_SUMMARY using precursor ion scan (PIS) or neutral loss scan (NLS) with appropriate ST:STUDY_SUMMARY class-specific lipid standards on a TSQ Quantum Access Max mass spectrometer ST:STUDY_SUMMARY following established procedures. We identified several species of ST:STUDY_SUMMARY sphingomyelin, sphingoid base, sphingoid base-1-phosphate, and ceramides that ST:STUDY_SUMMARY were common between control and glaucomatous AQH. Some unique lipid species in ST:STUDY_SUMMARY these classes were also identified in controls but not in glaucoma and vice ST:STUDY_SUMMARY versa. ST:INSTITUTE University of Miami ST:LAST_NAME Bhattacharya ST:FIRST_NAME Sanjoy ST:ADDRESS 1638 NW 10th Avenue, Miami, Florida, 33136, USA ST:EMAIL sbhattacharya@med.miami.edu ST:PHONE 3054824103 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS UGS039 NAH1BL3 Condition:Control Age=65; Gender=F; Race=H; Medications="Lisinorpil, Amlodipine " SUBJECT_SAMPLE_FACTORS UGS040 NAH2BL3 Condition:Control Age=80; Gender=M; Race=W; Medications="Aspirin, Zocar, Vasotec, Persantine, Enalapril, Proscar, Glucosamine, MSM, Mycaterourt (sp? Illegible) " SUBJECT_SAMPLE_FACTORS UGS041 NAH3BL3 Condition:Control Age=58; Gender=F; Race=H; Medications="Vitamins, Aspirin, Glucosamine, Mylanta, Promethazine Codeine " SUBJECT_SAMPLE_FACTORS UGS042 NAH4BL3 Condition:Control Age=64; Gender=M; Race=N/A; Medications=N/A SUBJECT_SAMPLE_FACTORS UGS043 NAH5BL3 Condition:Control Age=82; Gender=F; Race=W; Medications="Nexium, Lipitor, Synthroid " SUBJECT_SAMPLE_FACTORS UGS044 NAH6BL3 Condition:Control Age=63; Gender=M; Race=HW; Medications="Micardis, Corgard, Crestor, Clonazepam, Zyprexa, Lithium " SUBJECT_SAMPLE_FACTORS UGS045 NAH7BL4 Condition:Control Age=78; Gender=F; Race=HB; Medications="Norvasc, Furosemide, Monopril, Lanoxin, Lipitor, Captopril, Celebrex, Centurium, Lisinopril, Atenolol, Baby Aspirin " SUBJECT_SAMPLE_FACTORS UGS046 NAH8BL3 Condition:Control Age=86; Gender=M; Race=W; Medications="Detrol, One-A-Day men, Zocor, Avandia, Coreg, Tylenol 3, " SUBJECT_SAMPLE_FACTORS UGS047 NAH9BL3 Condition:Control Age=71; Gender=F; Race=N/A; Medications=N/A SUBJECT_SAMPLE_FACTORS UGS048 NAH10BL3 Condition:Control Age=70; Gender=F; Race=N/A; Medications="Zyrtec, Diltiazem, AcipHex (sp?), Premarin, Trazodone, Vytorin, Pomperidone, Zelnorm, Ester-C " SUBJECT_SAMPLE_FACTORS UGS049 NAH11BL4 Condition:Control Age=62; Gender=M; Race=B; Medications="Insulin, Cardizem, Plavix, Prevacid, Protonix, Enalapril, Crestor, Glucophage, Vasotec, Prilosec, Amoxicillin, Loperamide, Novolin, Lantus, Neurotin, Albuterol " SUBJECT_SAMPLE_FACTORS UGS050 NAH12BL3 Condition:Control Age=44; Gender=F; Race=N/A; Medications=N/A SUBJECT_SAMPLE_FACTORS UGS051 NAH13BL3 Condition:Control Age=52; Gender=M; Race=W; Medications=N/A SUBJECT_SAMPLE_FACTORS UGS052 NAH14BL3 Condition:Control Age=81; Gender=F; Race=W; Medications=N/A SUBJECT_SAMPLE_FACTORS UGS053 NAH15BL3 Condition:Control Age=72; Gender=F; Race=W; Medications="PF, Vigamox, Acular Pamelor, CQ10, Lipitor, Lunesta, Calcium, PF, Aspirin, Fish Oil " SUBJECT_SAMPLE_FACTORS UGS054 NAH16BL3 Condition:Control Age=79; Gender=M; Race=HW; Medications="Acular, Pred Forte, Vigamox, Synthroid, Metropolol, Norvasc, Digoxin " SUBJECT_SAMPLE_FACTORS UGS055 NAH17BL2 Condition:Control Age=70; Gender=F; Race=H; Medications="Vigamox, Acular, Prednisolone, Cardizem, Glipizide, Simvastatin, Avapro, Labetalol " SUBJECT_SAMPLE_FACTORS UGS056 NAH18BL2 Condition:Control Age=74; Gender=M; Race=N/A; Medications="Acular, Pred Forte, Vigamox, PF, Stalevo, Mirapex, Amantadine, Sanctura, Seroquel " SUBJECT_SAMPLE_FACTORS UGS(V)080 NAH19BL3 Condition:Control Age=56; Gender=F; Race=W; Medications="Atrovastatin, Cardizem, Glipizide" SUBJECT_SAMPLE_FACTORS UGS(V)081 NAH20BL3 Condition:Control Age=70; Gender=M; Race=B; Medications=Not Known SUBJECT_SAMPLE_FACTORS UGS057 GAH1BL3 Condition:Glaucomatous Age=82; Gender=F; Race=HW; Medications="Travatan, Cosopt, Alphagan " SUBJECT_SAMPLE_FACTORS UGS058 GAH2BL3 Condition:Glaucomatous Age=81; Gender=F; Race=N/A; Medications="Cosopt, Xalatan " SUBJECT_SAMPLE_FACTORS UGS059 GAH3BL3 Condition:Glaucomatous Age=77; Gender=F; Race=H; Medications="Alphagan, Xalatan, Procardia, Mycardis, Singulair, Lipitor, Advair " SUBJECT_SAMPLE_FACTORS UGS060 GAH4BL3 Condition:Glaucomatous Age=80; Gender=F; Race=HW; Medications="Travatan, Cosopt, Avapro, Meprobamato, ASA, Clarinex " SUBJECT_SAMPLE_FACTORS UGS061 GAH5BL3 Condition:Glaucomatous Age=78; Gender=F; Race=B; Medications="Cosopt, Xalatan, Cozaar, Calcium, Baby Aspirin, Fosamax, Norvasc, Celebrax, Lipitor, Tylenol " SUBJECT_SAMPLE_FACTORS UGS062 GAH6BL3 Condition:Glaucomatous Age=46; Gender=F; Race=B; Medications="Cosopt, Lumigan, AIDs meds per pt. Everything else is illegible " SUBJECT_SAMPLE_FACTORS UGS063 GAH7BL4 Condition:Glaucomatous Age=78; Gender=M; Race=W; Medications="Xalatan, Coumadin, Prednisone, Maxzide, Folic Acid, Vitamin E, Vitamin B6 " SUBJECT_SAMPLE_FACTORS UGS064 GAH8BL3 Condition:Glaucomatous Age=81; Gender=F; Race=W; Medications="Alphagan, Trusopt, Xalatan, Synthroid, Tamoxifen, Altace, Vit. C - Beta Carotene, Vit. E, Aspirin, Calcium, Avapro, Lipitor, Lumigan, Alphagan P, BID " SUBJECT_SAMPLE_FACTORS UGS065 GAH9BL3 Condition:Glaucomatous Age=83; Gender=M; Race=N/A; Medications="Cosopt, Travatan Namenda, Nitro Patch, Atenolol, Coumadin/Warfarin, Lipitor, Triamterene, Water pill, Maxide, Meloxicam " SUBJECT_SAMPLE_FACTORS UGS066 GAH10BL3 Condition:Glaucomatous Age=60; Gender=M; Race=B; Medications="Cosopt, Synthroid, Glucotrol, Zocor " SUBJECT_SAMPLE_FACTORS UGS067 GAH11BL3 Condition:Glaucomatous Age=62; Gender=M; Race=HB; Medications="Xalatan, Timolol " SUBJECT_SAMPLE_FACTORS UGS068 GAH12BL3 Condition:Glaucomatous Age=76; Gender=M; Race=N/A; Medications="Cosopt, Diovan, Protonix " SUBJECT_SAMPLE_FACTORS UGS069 GAH13BL3 Condition:Glaucomatous Age=78; Gender=F; Race=H; Medications=Alphagan SUBJECT_SAMPLE_FACTORS UGS070 GAH14BL3 Condition:Glaucomatous Age=72; Gender=F; Race=B; Medications="Xalatan, Cosopt, Aricept: 5mg, Micardis HCT:N/A, Bayer: N/A, Vytorin: 10/40,Norvasc: 5 mg, Novolin Insulin: 70/30, HCT2: 25 mg, Tramadol: 50mg, Catapres: 3 patches, Ecotrin: 81mg, Nifedipine CR: 60mg, Nexium: N/A, Atenolol: 25mg, Lisinopril: 10mg, Oxycodone/APAP: N " SUBJECT_SAMPLE_FACTORS UGS071 GAH15BL3 Condition:Glaucomatous Age=82; Gender=F; Race=HW; Medications="Travatan: 1 drop (OD) - bedtime, Alphagan: 1 drop (OD) - 2x/day, Dorzolamide: 1 drop (OD) - 2x/day, Ofloxacin: 1 drop (OS ) - 4x/day, Prednisolone: 1 drop (OS) - 4x/day, Vigamox: (OS), Paraoxetine: 1 tab. daily, Namenda: 1 tab. daily, Avandia: 1 " SUBJECT_SAMPLE_FACTORS UGS072 GAH16BL3 Condition:Glaucomatous Age=69; Gender=F; Race=W; Medications="Travatan, Alphagan, Metformin: 2x/day, Aricept: N/A, Ibuprofen: N/A, Abilify: N/A, Lexapro: N/A, Zanax: N/A " SUBJECT_SAMPLE_FACTORS UGS073 GAH17BL4 Condition:Glaucomatous Age=78; Gender=M; Race=N/A; Medications="Timolol, Xalatan " SUBJECT_SAMPLE_FACTORS UGS074 GAH18BL3 Condition:Glaucomatous Age=66; Gender=M; Race=N/A; Medications="Cosopt, Xalatan " SUBJECT_SAMPLE_FACTORS UGS075 GAH19BL3 Condition:Glaucomatous Age=78; Gender=F; Race=H; Medications="Timolol, Xalatan, Synthroid, Calcium, ASA " SUBJECT_SAMPLE_FACTORS UGS076 GAH20BL3 Condition:Glaucomatous Age=65; Gender=F; Race=B; Medications="Cosopt, Xalatan, Vigamox, Pred forte, Norvasc: 10 mg - 2x/day, Motrin: 800mg - 2x/day, Humalog: 70/30 - 2x/day, Metformin: 5 mg - 2x/day, 3 illegible medications " #COLLECTION CO:COLLECTION_SUMMARY Aqueous humor from POAG and control human subjects (n=20 each totaling 40 CO:COLLECTION_SUMMARY samples) were procured following institutional review board approved protocols CO:COLLECTION_SUMMARY and adhering to the tenets of the Declaration of Helsinki. AH samples were CO:COLLECTION_SUMMARY stored at −80 °C until time of use. The mean age of donors was 71.2 +/- 10.2 CO:COLLECTION_SUMMARY and both genders were included in these studies. #TREATMENT TR:TREATMENT_SUMMARY No treatment was applied to the groups. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Aqueous humor was subjected to lipid extraction using a modified Bligh and Dyer SP:SAMPLEPREP_SUMMARY method. Prior to extraction, a fixed amount of a standard SP:SAMPLEPREP_SUMMARY (1,2-ditridecanoyl-sn-glycero-3-phosphocholine) was added to determine lipid SP:SAMPLEPREP_SUMMARY recovery, ensuring >99% and uniform recovery across all samples analyzed. The SP:SAMPLEPREP_SUMMARY organic phase with extracted lipids was flushed with argon gas to prevent SP:SAMPLEPREP_SUMMARY oxidation and dried in a Speed-Vac (Model 5301, Brinkmann Instruments Inc., SP:SAMPLEPREP_SUMMARY Westbury, NY). The aqueous phase containing proteins was stored at −80 °C for SP:SAMPLEPREP_SUMMARY protein quantification. All extractions and subsequent handling were carried out SP:SAMPLEPREP_SUMMARY using glass vials to a void contamination from plastics. Extracted lipids were SP:SAMPLEPREP_SUMMARY dried and resuspended in liquid chromatography–mass spectrometry (LC-MS) grade SP:SAMPLEPREP_SUMMARY acetonitrile:isopropanol (1:1). A triple quadrupole electrospray mass SP:SAMPLEPREP_SUMMARY spectrometer (TSQ Quantum Access Max; Thermo Fisher Scientific, Pittsburgh, PA) SP:SAMPLEPREP_SUMMARY was used for analysis of lipids in infusion mode using the TSQ Tune of Xcalibur SP:SAMPLEPREP_SUMMARY 2.3 software package. Samples were infused with a flow rate of 10 μl/ min and SP:SAMPLEPREP_SUMMARY analyzed for 1.00 min with a 0.500 s scan. Scans typically ranged from 200 m/z SP:SAMPLEPREP_SUMMARY to 1,000 m/z unless specified otherwise. The full width at half maximum peak was SP:SAMPLEPREP_SUMMARY set at 0.7 and collision gas pressure was set at 1 mTorr. Sheath gas (nitrogen) SP:SAMPLEPREP_SUMMARY was set to 20 arbitrary units. Auxiliary gas (argon) was set to 5 arbitrary SP:SAMPLEPREP_SUMMARY units. For analyses of the sphingomyelin, sphingoid base, and ceramide classes, SP:SAMPLEPREP_SUMMARY the identifications were performed using neutral loss scan (NLS) for m/z 213.2, SP:SAMPLEPREP_SUMMARY 48 and 256.2 with collision energies of 50, 18 and 32 V, respectively; except SP:SAMPLEPREP_SUMMARY for ceramide (in negative ion mode), all other scans were carried out in SP:SAMPLEPREP_SUMMARY positive mode. For sphingoid base-1-phosphate, PIS was performed for product ion SP:SAMPLEPREP_SUMMARY m/z of 79.1 in negative ion mode at 24 V collision energy. The spray voltage, SP:SAMPLEPREP_SUMMARY ion mode, and collision energies were based on previous studies. The analytical SP:SAMPLEPREP_SUMMARY parameters for sphingolipids and ceramides described here are based on SP:SAMPLEPREP_SUMMARY standardized collision energy settings as suggested in the recent literature for SP:SAMPLEPREP_SUMMARY automated shotgun lipidomics. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE None (Direct infusion) CH:INSTRUMENT_NAME TSQ Quantum Access Max CH:COLUMN_NAME none #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Quantiva Access Max MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area MS_METABOLITE_DATA_START Samples NAH1BL3 NAH2BL3 NAH3BL3 NAH4BL3 NAH5BL3 NAH6BL3 NAH7BL4 NAH8BL3 NAH9BL3 NAH10BL3 NAH11BL4 NAH12BL3 NAH13BL3 NAH14BL3 NAH15BL3 NAH16BL3 NAH17BL2 NAH18BL2 NAH19BL3 NAH20BL3 GAH1BL3 GAH2BL3 GAH3BL3 GAH4BL3 GAH5BL3 GAH6BL3 GAH7BL4 GAH8BL3 GAH9BL3 GAH10BL3 GAH11BL3 GAH12BL3 GAH13BL3 GAH14BL3 GAH15BL3 GAH16BL3 GAH17BL4 GAH18BL3 GAH19BL3 GAH20BL3 Factors Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Glaucomatous Condition:Glaucomatous Condition:Glaucomatous Condition:Glaucomatous Condition:Glaucomatous Condition:Glaucomatous Condition:Glaucomatous Condition:Glaucomatous Condition:Glaucomatous Condition:Glaucomatous Condition:Glaucomatous Condition:Glaucomatous Condition:Glaucomatous Condition:Glaucomatous Condition:Glaucomatous Condition:Glaucomatous Condition:Glaucomatous Condition:Glaucomatous Condition:Glaucomatous Condition:Glaucomatous Sphingosine 121482.1 22268.9 3196.2 3196.2 19738.3 33169.3 51934.5 236020.8 56959.1 519089 53822.9 39013.1 3999.5 34141.3 56257.7 74360.2 129760.1 74635.2 7227.9 354238.7 211802.8 3401.2 109474.4 283548 35270.6 83770.4 13414.7 19226 475104 541955.5 8423.2 1033.8 Penazetidine A 39115.4 92324.3 102644.2 9863.1 11585 234433.4 128139.1 96331.9 N,N-dimethylsphingosine 13334.2 24456.4 42947 4268.9 56324.2 29672 73040.6 212663.9 342285 444789.6 42481.3 382044.3 31662.5 53094.6 4033.7 36526.8 69693.5 5807.8 4877 75786.4 36681.8 24931.6 1184.8 93275.2 37848.9 245410 165236.3 216079 262487.2 152788.2 25967.7 390841.5 16571.8 Capnine 16500.4 37487.6 64653.7 9027.4 21510.7 4085.6 86601.6 37247.9 59200.4 (4E,6E,d14:2) sphingosine 25832.2 8809.3 21507 21507 8762.5 7438.1 23153.9 25767.1 4702 21702.7 58403.3 7689.2 56863.4 59369 11631.6 33671.3 3698.1 28071.8 14839.6 331824.2 649405.2 17893.4 1350.5 16013.1 1186.8 6279.5 C16 Sphinganine 42081.3 18208.7 31262.9 116164.5 25156.9 191135.1 40881.1 65412 12912.1 21248.3 243648.5 87042.8 22917.8 40252.8 18709.9 47227 17866.2 21564.4 183690.3 32542 30460.1 608917.4 174852.2 53175.7 10008.4 23809.6 27147.5 115976.7 68433.1 Fumonisin C1 324404.8 7355.9 11645.9 11645.9 56795.7 361194 31514.1 50893.3 133507.9 67741.7 54286.8 34644.2 41823.4 16892.6 30867.1 91178.5 205573.6 18956.9 20011 8071.6 8187.7 20864.3 3729.5 17757.6 Hemsleyin imine A 21995.1 59057.3 54252.8 54252.8 37189.9 32198.9 30597.5 40426.1 3585.6 53467.9 42180.1 24722.3 24048.3 26818.4 31355.1 27444.6 222044.4 11456.6 12983.8 5765.6 13983.7 3226.3 33509.4 36176 5429.1 7843 58228.8 11248.9 Phytosphingosine 35727.5 2187.1 121042.5 14245.3 14245.3 3297.6 149962.4 29365.8 34672.5 116593.6 41375 39729.4 21958.1 2943.2 47446.4 54047.3 20221.7 8266.3 4542 43919 39729 31401.6 8254.5 53391.3 156516.8 21878.9 46828.1 10084.5 Calyxinin 12950.6 45901.2 13459.5 137507 137507 24476.1 15341 29211.8 65277.7 12698.7 269480 79597.7 2995.9 39858.4 17118.1 62053.9 18434.2 45785.3 2836.5 18434.5 16307.4 75384 70426.4 27382.7 89534 4505.6 7365.8 40960 27234.9 Sulfamisterin 15347.1 274182.6 548212.7 770220.7 141806.7 141806.7 934485 462984.5 238129.4 6669.5 669756.7 384352.5 536698.6 72109.3 1245668.2 133010.7 180277.9 193711.3 345771.8 174690.4 136492.3 12817.6 77038 175812.4 32809.1 26041.3 120591.7 62245.9 50990.4 552089.6 711707.6 64549.3 8057.8 93893 176884.3 362869.1 240007.7 349203.8 165794.2 CerP(d18:1/26:1(17Z)) 1183.1 2285 11882.5 5300 10518.5 3005.3 Sphingofungin A 32484.4 3486 446880.4 50171.1 50171.1 2456.8 19432.7 4541.6 132532.2 1546607.6 103890.1 40155.7 12609.3 223650.6 163584.5 53213.2 11098.3 25369.7 5644 10828.9 4110.2 519 35431.2 155769.6 13764.2 4389.7 118862.4 35188.7 15498.3 13990 3947.1 19434.5 65696.6 96503.5 27064.2 Termitomycesphin A 24706.4 1953.6 18445.1 17953.4 6652 106228.2 62902.8 82225.3 71252.2 10462.4 15376.4 169208.7 3131.8 8772.1 68408.2 70578.4 5812.4 736378.4 13857 28499.4 Fumonisin B4 81243.6 109849.5 24662.5 5195 26833.2 103475.1 63417.2 15450 24977 32005.5 321306.9 93824.6 3123.6 22978.4 10217.4 81275.9 25948 10499.9 32201.1 4865.4 17902.3 5240.9 33817.7 43337 20608.3 Rhizochalinin D 8127.4 7267.5 72706.1 58678.1 58678.1 22659.5 23867.3 6169.9 4124.8 28596.4 177437.7 14462.4 44763.8 21716.4 3436.1 9696.5 11288 14567.4 43935.9 6036.6 121724 42734 34799.7 8694.6 78901 2413.8 66185.6 Cer(d18:2/16:0) 951.7 4386.9 2051.8 2683.9 1579.9 9555.2 1332.4 2960.6 940.6 1941 602 398.2 5297.3 1564.8 3003.7 2653.1 1-O-lignoceroyl-Cer(d18:1/16:0) 4120.1 9061 4028.6 Cer(d18:1/18:1(9Z)) 44796.2 31672.5 26421.4 22821.2 14347.7 56090.7 87057.1 1535.8 7062.2 866.6 8359.6 21080.6 3461.5 49930.3 8179.5 2558.4 14896.4 630.8 4234.3 1408.1 6792.5 9038.7 2212.5 2600.7 Cer(d14:1(4E)/22:0(2OH)) 1969.7 2640.6 31583.2 6067.5 2444.6 1296.6 1106.9 Cer(d18:2/20:1) 2525.5 3358.1 4198 6014.1 7504.2 Cer(d18:1/18:0) 3222 3005.3 1905.7 9296.2 2031.9 5289.7 4227.6 4009.9 3220 28449.8 CerP(d18:1/22:0) 1560.8 8081.7 12104.1 5125.2 7949.8 1899.6 1192.9 2904.3 Cer(d18:1/24:1(15Z)) 1125.5 1198.7 1872.7 1263 3815.4 1419.8 Sphingofungin E 6408.1 42079.6 1421.4 13470.2 13470.2 17681.3 122925 117139.2 71554.8 25059.2 43410.7 656503.5 171248.6 17005.2 7047.5 3648.8 192342.9 5953.9 12139.6 27760.1 15914.3 108846.9 11429.6 13753.7 19295.1 16354.2 79344.8 26800.9 Cer(d15:2(4E,6E)/22:0) 2345.6 5107.3 3555.5 1243.7 2537.8 Cer(d18:2/15:0) 17305.4 5950.6 2439.4 1980.5 3504.4 1807.3 3874.5 Cer(d14:2(4E,6E)/20:1(11Z)) 3078.9 5057.6 1640.3 Cer(d18:0/15:0) 3702.4 1079.7 13565 2935.8 4391.4 1375 Cer(d18:2/14:0) 1428.8 821.2 2910.1 2231.2 899.8 918.4 2506.3 5904.2 1088.3 575 1708.2 13230.9 1464.3 1153.4 694.2 C17 Sphinganine 11182 1244.9 62998 196669.3 446888.7 446888.7 186510.9 5421.4 71583.4 1073498.8 20156.1 209981.7 1459684.5 23707.9 496428.6 41299.2 412711.3 854475.1 4780.4 2791.4 39291.9 49449.5 5991.3 2801 7970.7 14380.5 699025.2 343656.4 8856 1989381.7 19401.5 70016.3 22223.4 23097 107336.7 12539.8 57575.3 N,N,N-trimethyl-sphingosine 74619.1 65588.2 2348.5 61438.7 61438.7 11370.4 84383.9 4569.7 258717.4 45777.5 7834.2 45320.4 93042.9 34354.6 20656.8 2249.5 59283.2 732.5 34406.2 30697.7 16944 54720.2 56469 8877.6 138924.9 49012.3 50630.3 61373.5 15182.2 Cer(d16:1/17:0) 21983.5 3630.2 4235.7 1650.1 1278.5 2100.8 1494.1 6664.7 4258.5 1906.8 2123.1 1182.3 2187 3414.3 788.5 693.5 680.2 1276.5 Cer(d18:0/22:0(2OH)) 4700 2067.2 5536.6 Cer(d18:0/18:0(2OH)) 3598.9 1454.7 2411 3060.6 29347.6 1408.4 1635.9 2048.8 3808.3 SM(d18:1/26:0) 867.7 229 1244.2 382.9 505.7 520.2 358 241.1 391 335.9 518.1 500 1004 643.1 282.5 591.3 733.2 313.3 563.5 595.4 SM(d18:1/25:0) 156.6 25551.4 1121.8 615.9 574.9 357.6 801.3 491.7 590.3 157.1 271 336.7 997.2 290 578.5 536.7 646.1 38.6 318.4 737.6 2906.6 5935.3 922.7 2298.8 2710.3 SM(d18:1/26:1(17Z)) 228.6 265.7 410.4 729.5 629.5 956.3 509.5 423.2 595.6 513.6 389.8 618.2 1136.5 688.4 5380.6 4034.3 2145.3 28322.3 1980.9 SM(d18:2/22:1) 651.5 20017.7 240.3 11913.3 548.7 907.2 994.3 690.1 730.8 4938.4 889.6 246.7 595.4 2263 1165.8 1267.6 537.6 3037.7 10324.3 5219.6 414.1 SM(d18:0/12:0) 394.5 712.8 326.5 750.4 290 456.3 730.4 522.1 409.1 315.2 893.4 914 511.8 395 620.4 402.6 732.1 244.5 1014 886.8 SM(d18:1/18:1(9Z)) 673.9 471.6 385.2 412.2 448 1055.4 798.1 481.9 449.1 513.2 543 809.7 804.2 566.5 956.9 259.2 636.6 791 5709.6 643.9 21381.8 1026.4 50830.5 SM(d16:1/18:1) 259.2 125.1 622.5 483.9 541.3 485.8 519.5 853.2 1333.5 674.1 353.2 491.4 799.1 331.9 687.5 664.4 281.7 315.6 1004.5 557 9126.4 7021.7 SM(d18:1/17:0) 274.3 742 524.5 244.4 165.1 267.2 778.3 461.3 418.2 531.1 323 900.4 267.9 512.3 1213.6 11289.8 6080 2251.8 15873.4 1924.6 641.2 3156.6 378.2 SM(d18:0/16:0) 667.8 1859 783 531.5 708.6 275.9 427.5 557.9 434.3 369 44741 627.5 471 777.3 245 530.3 457.4 356.4 624.1 585.9 768.7 1087 3275.8 6432.9 10388.1 18377.1 6414.4 524.5 Phytosphingosine 1-phosphate 45444.5 282 422.2 195832.3 107634.2 107634.2 7363.9 326.6 560.4 128656.6 389083.7 1010857.1 24008.6 345688.9 20401.7 100971.1 407475.5 2530.3 658.7 596.9 754.3 494.3 846.9 707.1 739.5 624.5 468.9 124.8 8435.2 3051 38721.7 12136.1 64025.3 687.3 SM(d18:0/22:0) 364 329.9 608.4 392 193.7 632.2 548.1 750.4 330.3 569.3 6001.8 350.1 452.2 752.4 367.3 233.1 484.7 622.2 533.1 678 1031.4 18426 70278.7 4356 4288.1 3355.4 SM(d16:1/17:0) 274.3 591.1 560.2 467.1 517.7 539.5 603.6 547.2 416.6 750.2 580.4 392.3 743.3 1356.9 721.8 744.4 492.5 837.4 759.3 897.3 751 3535.1 14582.2 SM(d18:0/17:0) 810 252.5 204.9 575.7 385.2 283.7 866.4 3788.7 955.1 6896.1 442.7 117.3 742.5 768.3 693.5 498.4 539.3 498.2 555.7 419.9 13149.8 4016.2 2766.8 1357.8 4044.3 4755.3 SM(d16:1/23:0) 382.9 463.1 719.1 466.9 527.9 810.3 239.7 587.5 1009.9 524 437.6 785.6 723.2 659.1 218.8 541 1212.5 550.5 581.6 717.5 SM(d16:1/25:0) 305.7 545.6 591.2 572.3 573.8 1033 621.5 294.1 642 907.2 273.1 722.7 637.5 963.2 309 604.5 607.6 739 364.4 SM(d18:0/14:0) 344.2 203.8 522.9 590.4 17607.1 777.3 811.6 1087.6 285.9 396.7 3102.8 804.6 558.4 709.5 484.4 421.5 593.4 635.8 782.2 874.4 722.5 1194.4 35583.7 16993.5 SM(d18:1/18:0) 40558.4 535.8 11152.5 612.2 257.6 768.2 355.9 450.6 226.7 489.5 660.1 684.2 704.4 717.8 639.4 515.9 247.4 798.2 552.8 380.9 4155.3 C17 Sphinganine-1-phosphate 401 13778.4 50477.2 107892 564939.1 564939.1 458.1 143 1036.4 1974.9 26243.1 15613.5 2484981 21663.3 367348.5 215024.1 561888.4 44446.4 54369.2 227.9 850.8 703.9 455.6 276.7 700.4 230.4 414.6 212.2 559.5 34769.9 17521.1 359093.5 7107.3 26236.9 6774.3 42161.2 4803.8 3314.3 SM(d18:0/26:0) 668 540 311.1 156.9 213 693.9 504.5 430.1 448.2 1760.7 372.8 703.6 894.9 578.9 648.2 214.4 559.5 448.1 668.8 1722.3 2720.9 SM(d18:1/12:0) 269 463.4 307.9 401.9 723.2 4466.1 675 489.2 817 409.4 672.3 504.5 475.9 560.5 745.3 44119 853.1 7726.2 13995.8 1620.2 650.8 1743.3 9208.5 C17 Sphingosine-1-phosphate 416.1 688 11950.2 86626.1 76499.7 76499.7 15417.5 461.3 863 110350.1 6710 196020.9 1355551.3 63180.5 302428.9 176411.8 6448 309241.5 9218.6 491.5 433.5 674.8 727.3 230.9 623.6 476.2 589.1 273.3 799.4 31889.4 53991.8 43162.7 143095.8 8172.3 8922.1 1360.1 SM(d18:2/21:0) 519 621.4 457.4 494.1 675.3 457.6 517.2 878.1 665.7 569.3 573.8 750.2 933.4 504.6 480.1 475.8 906.5 1151.7 9418 3088.2 12780.1 4306.1 2209.4 2094.5 6466 SM(d18:1/16:0) 484 514 546.8 672.8 544.4 322 723.4 352.6 344.2 696.4 895.7 902 776.4 663.8 377.4 1085 1146.8 228.8 793.4 391.9 295.8 9409.5 2620.7 4601.4 2223.6 32485.2 2691.2 4697.9 21514.7 SM(d18:2/20:1) 492.9 540.8 396.7 708.8 555.7 970 661.9 841.6 1047.4 3826.7 317.5 618.6 459.1 373.7 716.8 120.9 449 2880.6 527.4 5309.4 1480.7 7226.5 14098.3 5146.3 1381.4 SM(d18:2/15:0) 588.9 614 580.3 983.1 705 1232.1 739.5 592 3516.4 359.4 424.5 322.4 303.2 298.9 470.4 9105 2373.3 29168.6 2208.7 8029.1 SM(d18:1/14:0) 363.1 680.6 588.8 337.4 300.1 605.3 207 69.4 869.1 709 548.7 429.1 406.4 839.5 988.4 253.1 693.5 366.2 23941.2 825.1 7409.6 54171.1 6075.1 3343.5 2671.7 12171.4 Sphingosine-1-phosphate 1402.5 33897 81537.9 495.8 44846.7 44846.7 3433.1 552.5 692.6 377.3 8723.2 67508.4 268897.6 27951.3 92609.5 64344.8 154460.3 426.1 682.8 546.3 612.4 447 736.3 2420.3 476.6 578.2 877.2 240634.3 54528.8 106392.5 944.6 25613 13821.3 19710.4 31556.6 31139.7 1642.6 SM(d18:0/20:0) 267.2 797.6 1048.9 9123.3 433.2 538.7 605.4 96.5 689.3 29093 725.6 514.7 533.2 571.6 677.3 526.3 206.3 589.9 465 477.7 4666.5 11864.3 2584.3 SM(d18:0/24:0) 662.4 446.4 1037.6 524.7 556.5 13484.8 274.2 496 5551.5 606.4 276.7 532.6 473.3 329.5 585.8 622.3 582.2 290.8 569 953.4 1333.7 1922.8 SM(d18:1/20:0) 946.8 2161.5 831.4 712.9 679.1 758.5 579.5 482.7 3765.7 89678.6 807.1 523.2 195.8 4960.9 779.4 1667.9 949.8 27424.6 666 3419.1 40048.2 850.8 15519.3 8270.7 2938.3 SM(d18:0/15:0) 252.2 281.3 268.9 508 475.8 594.1 2164.7 770.7 545.7 598.1 507.3 596.4 650.8 384.5 343 694.1 479.7 555 1043.6 3279.5 722.8 1520.2 SM(d17:1/26:1) 7170.7 305 523.7 783 4363.9 258.4 695.1 541.3 1530.1 860.5 300.3 757.1 502 226.5 1177.6 325.5 853.1 617.8 114.4 830.5 SM(d18:0/18:0) 317.6 524.6 467.9 468.8 472.1 842.1 586.4 596.7 467.8 80267.1 335 495.8 487.5 473.9 470.3 493.5 925.3 471 568.5 914.7 10593.6 32828.8 557.4 3491.3 SM(d16:1/22:1) 616 750.1 758 682.4 663.2 477.1 474.9 514.2 783.1 464.7 403.8 415.2 578.8 1993.5 2922.8 936.1 1640.8 5196.5 3653.8 387.1 2170.5 732 Sphinganine-phosphate 447.4 63823.4 6243.8 34588.4 13630 13630 6635.9 2272.9 20500.7 102240.5 473577.2 115938.2 80456.7 164868.7 236770.8 67775 99936.5 21177.8 423.3 392.5 475.8 370.9 282.8 403.8 842.6 689.8 605.6 253.7 45190.2 4992.2 40354.3 19386.2 17497.6 28201.4 126971.5 SM(d18:1/22:0) 800 739.2 680.8 277.1 241.1 488.3 959.8 835.4 468.3 500.6 44781.6 710.2 723.1 473.8 518.7 277.2 253.2 504.2 572.7 529.3 532.8 23263.1 18426 13794.8 83183.1 19764.7 2717.6 82854.6 SM(d18:2/14:0) 280.2 283.2 553.5 452.6 643 634.2 599.1 448 612.7 710.9 722.4 288 126.4 609.2 2962.5 2700.7 1633.2 8682.9 SM(d18:1/24:1(15Z)) 10886 610.3 476.4 594.2 270.5 689.9 437.7 579 389.3 376 461.7 2093.2 279 695.9 212.6 2932.3 846.7 599.1 756.5 671.7 4398 1064.7 4982.7 C19 Sphingosine-1-phosphate 389.3 158204.4 112792.6 188854.5 243989.9 243989.9 273747.7 22337 267609.6 8948.2 6833.4 363686.2 160520 435571.3 44136.7 512577.8 648845.5 115115.5 146411.8 71318.5 500.2 334.6 410.3 904.5 515.8 131 740.6 583.6 530.4 490.8 488440.6 416076.4 942834.9 8752.5 205198.2 2031.6 504073.4 94825.5 33120.1 SM(d18:1/19:0) 374.3 438.3 472 390.7 920.4 567.9 572 372.8 459.2 264.4 5943.1 679 423.3 392.6 476.6 789.5 667.7 770 574.6 520.1 643.1 52295.1 9538.6 11428.6 2873.9 3985.5 3518.5 9723.4 SM(d18:2/18:1) 724 638.1 1085.5 522.4 334.1 770.9 616.5 622.8 515.4 548.8 649.1 613.5 392.2 514 435.9 422.5 662.3 604 372.8 681.5 C16 Sphinganine-1-phosphate 174758.3 338.7 551.7 435.7 490.9 44863.4 238.8 4732.2 12889.3 8552.5 939949.7 11702.1 20071.6 6277.1 386032.1 22774 24432.1 872.2 427.8 378.1 859.9 686.6 578 798.6 571.9 648.2 586.7 5225.7 1442202.1 7168.5 632.7 6439.4 7594.7 165864 10594.1 SM(d18:1/24:0) 3718 324.7 394.5 437.2 441.9 276.2 595.1 695.4 497 502.5 370.3 652.7 723.3 519.2 477.4 423.3 488.8 621.2 1247.5 C16 Sphingosine-1-phosphate 28768 421.8 8879.3 20182.9 101476.6 101476.6 1818.8 310.5 5099.4 41177.3 244858.2 261481.9 17037.9 130049.1 253774.1 239615.5 23940.6 63899.9 567.7 568.6 354.2 448.3 781.8 478.5 244.4 484.1 683.7 913.7 109032.7 60950.2 972965.2 45848.9 128879.3 4920.1 100262.9 41471.7 6100.1 SM(d18:0/13:0) 400.9 815.5 691.1 650.1 288.6 885.4 976.1 337.9 578.4 769 494.2 904.8 696.2 932.1 746.7 3035.7 56570.5 2087.3 342.1 431.1 17650.9 3951.4 2901 562 5739.8 SM(d16:1/24:1) 755.7 474.7 6792.8 595.4 881.9 375.2 327.5 428.5 632.1 533.3 232.8 602.8 868.5 402.7 644.6 212.5 152.8 456.7 2812.7 Fumonisin B2 6007.2 4029.2 4029.2 5075.8 52904.3 68377.4 7233.9 20131.7 19546.2 129711.6 218.9 15729.9 11734 22512.8 4866.2 77112.1 7771.5 11507.1 12532.7 10173.2 94984.1 6985.8 20720.3 SM(d17:1/24:1) 1830.1 778.9 697.9 54407.2 812.6 210.1 330.5 659.1 656.6 191.4 322.7 579.8 749 7162.8 2633.1 1819.7 2548 2362.7 4611.2 3980.1 3612.8 986.5 SM(d18:2/24:1) 8889.5 562.2 5188.8 499.4 695.5 670.3 1003.8 923.1 417.8 397.4 474.1 396.9 44.5 352.6 209.6 756.3 1176 523.6 400.3 398.3 Halaminol A 194747.4 19484.9 172647.1 115184.7 6541.7 35961.9 1161.7 1841.6 5222.2 46331.4 2221.9 1834.5 2498.7 37121.7 6043.7 1775.6 Myriocin 170754.1 63037.1 173546.2 173546.2 2370.6 53976.6 544530.5 68382.9 76251.9 6770.7 4157.3 7964.3 7505 1361.6 180701.2 (4E,8E,9Me-d19:2)sphingosine 128076.6 18477.7 18477.7 21763.2 111710.4 203595.6 3519.7 195099.8 12258.8 15346.3 6919 4744.7 51481 98609.2 5287.5 9581.3 17412.1 628832.8 2267.5 Sphingosine-1-phosphocholine 115006.5 42270.8 7833.1 31374.7 25070.3 23097.1 30162.5 96364.3 19464.9 81075.1 1732.1 52490.1 1565.1 138406.4 Penaresidin A 91605.4 31522.8 110445.6 147223.4 21439.4 42144.2 2332.1 211972.3 113720.2 6650.6 215137.4 14058.2 42111.3 108144.1 2218.4 5949.1 52295.7 387566 30444.9 292608.8 235889.1 13002.1 13574 51731 802393 464887.7 125917.7 216137.7 Sphingosine (d18:1) 73414.2 37549.9 37152.1 Sphingofungin B 72198.3 310317.1 23931.1 23931.1 25604.2 74215.9 119094.5 51888.9 118792.1 10184.2 116285.1 17913.8 500315.7 5969.4 118225 22947.1 103355.2 Obscuraminol A 57094.4 31969.9 6370.9 7120.6 1605.5 95267.1 7711.7 145912.3 9150.4 8663 4960.6 7362.8 2355.6 21261.8 90006.4 1161.5 31111.9 2992.6 29551.6 Fumonisin C2 51650.1 4729.3 24646.9 13442.5 13442.5 7235.8 2629.8 204477.5 122733.8 8661.7 126511.5 25184.8 92404.9 5307.1 8736.5 64030.8 36601.7 18130.4 Sphinganine 49900.5 33017.6 3614.5 3614.5 6744.3 18217.6 99398.4 21838.8 78448.7 173225.2 31987.1 9339.8 7130 13006 16484.9 17645 4226.7 Dehydrophytosphingosine 30141.1 42575.8 79471.5 79471.5 9847.8 109485.3 112251.4 28807.9 3583.5 1126.1 65962.4 3465.4 63358.7 624443.1 Aplidiasphingosine 25856.5 5839.4 31030.3 118333.6 118333.6 2009 2506.1 17294.1 38766.5 151884.9 1156433.4 3891.2 194980.9 21023.3 281907.2 9735 41527.1 32203.4 15355.7 31625.6 62778.9 229067.4 825.5 Pramanicin 22773.7 8633.5 90398.4 134778.2 R-Dysidazirine 22614.7 185092.7 49668.5 49668.5 9840.2 2754.5 1842.6 310554.6 62201.5 30290.8 154797.9 21417.8 48179.1 53400.1 95559.2 23309.2 19059.7 25974.4 Scyphostatin A 21541.2 42225.4 3632963.7 1102598.7 4614.2 489069.8 95916.1 216351.6 14313.4 249521.7 40196.1 Sphinganine-1-phosphocholine 15049.7 31730.9 2985.6 9593.5 25466.9 1144.5 12862.6 24733 20978.6 19924.4 25661.3 40824.2 1663.7 1645.4 3-ketosphingosine 14890.4 1334.3 8345.8 11107.6 11104.6 11104.6 61159.6 66737.1 88741.1 9913.4 57119.2 44512.4 2089.1 7460.8 7705.9 14338.3 79680.9 5070.1 1628.3 3773.7 11492.1 Xestoaminol C 11549.4 2634 4624.5 24817.9 34478.7 42108.3 278423.5 35884.5 43642.6 32394.7 582.9 20319.4 5856.4 788.8 13647.2 43075.6 31805.6 31658.8 1620.3 11804.9 47561.9 Clavepictine B 9068.9 1703295.9 144602.9 65690.5 172185.7 172185.7 208855.6 9346.1 17747.2 291478.5 801302 300956.5 2276620.9 238856.5 287322.1 375102.2 181113 1059567.3 31402.4 45267.3 1028460.2 849844.3 39690.4 615423.7 1782215.5 13570.1 983452 (9Me,4E,8E,10E-d19:3)sphingosine 6811.2 51759.6 3845.8 7814.1 7814.1 5212.2 29058.6 56477.1 1919 67357.9 71356.3 51441.7 8387.9 311562.4 19983.3 2210.6 22524.2 65708.2 109308.2 37157.4 Fumonisin A1 6123.1 12049.1 12908.3 17976.8 119919.9 41353.7 49531.7 13273.6 59938.9 C16 Sphingosine 6068.3 321577.6 11867.7 46071 46071 62844.4 177511.1 10749 701237.9 47194.7 1161479.6 6112.4 10106.6 464440.8 5800.1 63657.8 326616 31961.6 137236.8 46931.1 47033.6 2434.6 322250.7 Fumonisin C4 4432.7 31818.7 31818.7 12646.8 10442.3 31396.1 55905.8 36622.6 6952.5 100258.5 18831.4 16742 74364.8 44987.7 37638 16831.2 56317.2 164929.1 19877.8 10535 C14 sphingosine 4311.3 22439.4 60161.9 225562.6 225562.6 51125.3 28439.9 24353.6 110451.4 96825.8 4228.1 39943.8 19985.9 134370.1 12783.8 571389.6 1628.6 4048.3 13151.1 3389.9 25397.1 (4E,8E,10E-d18:3)sphingosine 2870.4 4112.6 115983.4 115983.4 9187.4 40280.3 22786.6 278512.8 69122.1 947.5 84532.4 103679.3 28219.6 43812.9 337425 20795.9 42181.9 148151.7 29215.3 Cer(d20:0/26:0) 17219.7 3708.7 4354.9 9713.4 4228.7 1418.9 CerP(d18:1/24:0) 10119 1732.1 1869.2 6073.2 5463.4 990.1 Cer(d18:0/14:0) 6458.8 5558.2 3499.4 3515.9 1425 2255.8 2382.5 693.5 10600.2 3250.3 1-O-myristoyl-Cer(d18:1/16:0) 5695.9 2773.2 4166.7 5192.2 5782.5 5933.6 6623.4 Cer(d18:1/24:0) 5272.8 1327.7 1-O-tricosanoyl-Cer(d18:1/16:0) 5035.3 2235.3 Cer(d18:0/13:0) 4493.7 1375.7 1723 554.1 1665.7 1975.2 1959.6 5851.3 1290.1 1-O-eicosanoyl-Cer(d18:1/16:0) 4399.7 1759.6 2580.1 974.1 2013.3 CerP(d18:1/20:0) 3248.3 3438.7 1164.2 Cer(d14:2(4E,6E)/24:0(2OH)) 2857.3 2072.9 Cer(d18:0/16:0) 2205.8 12491.9 19097.7 798.1 16032.2 15166.5 7854.4 10878.9 1408.8 1968.9 3548.9 Cer(d18:1/20:0) 2196.4 1258.1 12647.7 2771.6 9568.2 Cer(d18:1/19:0) 2171.2 4207.5 4890.2 4393.1 2857.7 Cer(d18:1/26:0) 1981 1962.1 5069.8 14865.7 3094.8 877.8 979.4 1387.5 3471.5 Cer(d18:2/21:0) 1866.2 3723.4 1525.8 2350.9 1035.7 1165.1 1702.4 3280.9 1684.8 1090 2074 7222.9 345.3 Cer(d18:1/17:0) 1388.9 2329.8 3768.7 6132.5 3514.6 Cer(t18:0/16:0(2OH)) 849.4 4921.9 9504 2271.2 909.8 Cer(d14:1(4E)/20:0(2OH)) 837.2 6613.7 1647.5 3563.1 3680.2 Cer(d18:2/23:0) 792.8 1499.3 3612.1 1662.5 1514.3 1133.5 1303 5036.5 414.4 1-O-tricosanoyl-Cer(d18:1/18:0) 762.6 5375 Cer(d14:1(4E)/24:0(2OH)) 743.1 891.4 2221.5 1338.8 Oceanalin A 70521.2 20221.5 12108.5 12108.5 178625.9 28193.5 143275.8 151171.7 3288.4 431854.4 58494 228817.3 241581.8 14051.4 85656.2 13689.4 149278.9 21208.4 17797.1 35243.7 141588.2 Fumonisin B1 11081.3 18952.3 6413.2 6413.2 14670.7 47885.9 6368.1 15781.6 S-Antazirine 7254.7 5168.2 8014 4278.4 21629.4 50938.4 26380.1 33521.8 6546.5 101099.5 126291.3 26769.7 38199.9 32380.1 6953.1 3503.9 26568.3 9577.9 23007.5 3577.1 21612.3 Plakoside A 3564.1 25671.2 2456.7 2456.7 112128 49815.6 305002.5 80248.8 34480.3 3646.4 62826.7 C18:1 Ceramide (d18:1/18:1(9Z)) 11190.1 2129.9 3485.1 6303.1 1-O-carboceroyl-Cer(d18:1/16:0) 7195.8 5269 5363.4 3161.8 CerP(d18:1/18:0) 5395.7 1750 1409.4 4375.6 1636.7 Cer(d18:0/h24:0) 4604.3 4300.7 3661.2 2562.7 9453.4 452.2 4025.5 3104.6 1889.8 1-O-cerotoyl-Cer(d18:1/16:0) 4437.8 6352.5 1-O-carboceroyl-Cer(d18:1/18:0) 4317.1 2572.9 Cer(d18:0/16:0(2OH)) 1680.1 3043.6 21785.6 1446.6 3809.4 1016.4 Cer(d18:0/18:0) 1497.4 2588 1163.9 5039.6 2967.6 Cer(d18:0/20:0) 1335.7 2385.6 57228.8 3338.9 1269 2300.8 8023.9 2120.8 Cer(d18:1/22:0) 1148.7 1482.3 45152.2 2286.9 2163.9 Leucettamol A 25175.2 3550.4 34880.9 34880.9 27949.1 9014.3 11478.1 822369.4 83574.6 113667.2 27549.5 57330.5 289290.2 6260.6 23017.1 31499.3 37042.9 8834.4 37752.1 607535.7 24608.5 Prosafrinine 16688.8 51291.4 972.6 3113.8 2669 4011.9 15045.2 38340.2 22321 36958.6 79056.7 11773 184601.1 6152.4 1738.4 12994.6 25253.7 23218.6 CerP(d18:1/2:0) 78859.1 1850.9 2723.3 1377.2 Cer(d18:0/h26:0) 2358.6 Cer(d18:0/22:0) 1824.4 27513.6 25768.2 992.5 1513.6 Cer(d18:1/25:0) 1630.1 C17 sphingosine-1-phosphocholine 28025.1 6360.1 5925.7 39249.2 111770.2 26083.9 60418 13147.9 133730.5 75433 61550.3 43398.9 14205.6 Calicogorgin A 1061.6 29831.6 14538.7 48895.7 CerP(d18:1/12:0) 1767.6 2374.9 17885.7 Cer(d18:0/18:1(9Z)) CerP(d18:1/14:0) 1385.6 528.7 2364.8 3938.1 561.6 7890.9 1041.6 2740.4 1296.2 Cer(d16:1/22:0) 2319.4 3760.4 CerP(d18:0/16:0) 1198.7 2867.2 735.6 4562.5 3395.6 1798.1 1380.9 SM(d18:1/16:1) 1559.9 939.6 3059.4 3589.9 SM(d19:1/18:0) 1309.7 5125.7 3861.8 738.5 2849.4 5794.7 1246.6 7559.4 SM(d18:2/25:0) 1850.8 5406.1 4532.1 6268.1 3154.2 3900.1 767.9 C17 Sphingosine 10250.2 10250.2 45707.5 171162.8 32259.7 2195.2 532365.1 1105.7 315829.6 342790.3 9293 22716.9 76643.6 145713.1 76586.8 21895.4 9018 45778.8 Micropine 19945.9 19945.9 3422.7 1745 37354.4 12566.5 3377.5 263787 1853.6 317280.2 290991.3 82850.4 1693.6 21296.3 489063.2 22969 14759.7 106067.4 21773.4 28602.9 Cer(d18:0/17:0) 7184.4 1497 1164.8 719.9 4654.8 3564.1 902.3 321.4 3173.1 1462.7 Cer(d18:0/h17:0) 6209.5 3418.1 878.2 10751.5 878.2 2230.5 929.8 1839.3 1483.8 1695.6 1194.6 823.2 1436.3 Cer(d18:2/20:0) 15222.5 1617.3 3012.5 Cer(d18:0/26:0) 11876.8 CerP(d18:1/24:1(15Z)) 5694.5 1007.5 1579.9 4478.5 2281.1 5608.5 4225.1 1942.5 422.9 SM(d17:1/22:0) 1232.7 1258.8 SM(d18:0/26:1(17Z)) 9166.7 4076 Ins-1-P-Cer(d18:1/22:0) 4661.8 5158.9 2484.7 6604.7 983 1007.3 2185.4 4354.8 Cer(t18:0/26:0) 1368 2098.9 30709.7 904.9 2831.5 837 1855.1 SM(d18:1/15:0) 1429.3 833.5 SM(d16:1/24:0) 1511.7 2854 3550.4 4326.7 2275.1 590.1 Cer(d18:1/26:1(17Z)) 2265.2 Spisulosine 44566 293135.2 80148.7 54132.3 1648 Cer(t18:0/20:0(2OH)) 14407.6 850.6 4138.6 Cer(d20:0/26:0(2OH)) 10519.4 851.4 2661.1 Cer(d18:1/16:0) 10319.7 19193.1 2261.3 1855.7 3083.1 1952 Cer(d18:0/20:0(2OH)) 4586.2 Cer(d18:2/18:1) 4512 480.6 2093.6 CerP(d18:1/16:0) 3003.1 6981.6 Cer(d15:2(4E,6E)/20:0) 2063 1973.5 2479.4 2888.4 1792.3 Cer(d14:1(4E)/20:1(11Z)(2OH)) 6744.6 Cer(d18:1/23:0) 2949.6 2116.3 988.8 Cer(d14:1(4E)/26:0(2OH)) 1332.4 1937.3 2891.1 N,N-dimethyl-Safingol 117342.3 2458.4 279802.3 4058.8 Cer(d16:1/23:0) 42755.5 Cer(d14:2(4E,6E)/16:0) 15991.1 2930.6 1368.7 Cer(d18:2/22:0) 3007.8 3297.5 2895.4 8635 Cer(d18:1/12:0) 19551.7 696.9 2234.3 Cer(d15:2(4E,6E)/22:0(2OH)) 6214.9 Cer(d14:2(4E,6E)/18:1(9Z)) 3850.2 Cer(d14:1(4E)/22:1(13Z)(2OH)) 2535.1 1-O-stearoyl-Cer(d18:1/16:0) 3431.6 2773.4 Cer(d18:1/2:0) 2819 CerP(d18:1/8:0) 1371.8 695.4 Cer(t18:0/22:0(2OH)) 2558 6-hydroxysphingosine 539.5 Cer(d18:1/14:0) 4045.6 823.1 1302 CerP(d18:1/26:0) 13715.9 Cer(t20:0/26:0(2OH)) 7562.1 Cer(t18:0/18:0(2OH)) 5114.8 1320.8 4732.3 4013.4 1824.5 Cer(d18:0/24:0) 4016.2 5414.7 805.3 Fumonisin C3 4962.7 (4E,8Z,d18:2) sphingosine 69523 5759 20760.9 iso (4E,15-methyl-d16:1) sphingosine 666.2 64879.8 83652.9 Cer(t18:0/26:0(2OH)) 1535.2 Cer(d18:0/24:1(15Z)) 393.3 SM(d18:0/18:1(9Z)) 372.8 618 4108.6 Prosopinine 37397.8 59223.8 61741.1 69633.7 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name M/Z (4E,6E,d14:2) sphingosine 242.2142 (4E,8E,10E-d18:3)sphingosine 296.2611 (4E,8E,9Me-d19:2)sphingosine 312.2924 (4E,8Z,d18:2) sphingosine 298.2768 (9Me,4E,8E,10E-d19:3)sphingosine 310.2768 1-O-carboceroyl-Cer(d18:1/16:0) 900.8726 1-O-carboceroyl-Cer(d18:1/18:0) 970.9509 1-O-cerotoyl-Cer(d18:1/16:0) 914.8883 1-O-eicosanoyl-Cer(d18:1/16:0) 830.7944 1-O-lignoceroyl-Cer(d18:1/16:0) 886.857 1-O-myristoyl-Cer(d18:1/16:0) 746.7005 1-O-stearoyl-Cer(d18:1/16:0) 802.7631 1-O-tricosanoyl-Cer(d18:1/16:0) 872.8413 1-O-tricosanoyl-Cer(d18:1/18:0) 998.9822 3-ketosphingosine 298.2768 6-hydroxysphingosine 316.2873 Aplidiasphingosine 370.3343 C14 sphingosine 244.2298 C16 Sphinganine 274.2768 C16 Sphinganine-1-phosphate 352.2231 C16 Sphingosine 272.2611 C16 Sphingosine-1-phosphate 350.2075 C17 Sphinganine 288.2924 C17 Sphinganine-1-phosphate 368.2588 C17 Sphingosine 286.2768 C17 Sphingosine-1-phosphate 364.2231 C17 sphingosine-1-phosphocholine 451.3323 C18:1 Ceramide (d18:1/18:1(9Z)) 562.418 C19 Sphingosine-1-phosphate 392.2544 Calicogorgin A 380.3186 Calyxinin 487.4497 Capnine 352.2543 Cer(d14:1(4E)/20:0(2OH)) 552.497 Cer(d14:1(4E)/20:1(11Z)(2OH)) 550.4814 Cer(d14:1(4E)/22:0(2OH)) 580.5283 Cer(d14:1(4E)/22:1(13Z)(2OH)) 578.5127 Cer(d14:1(4E)/24:0(2OH)) 608.5596 Cer(d14:1(4E)/26:0(2OH)) 636.5909 Cer(d14:2(4E,6E)/16:0) 478.4238 Cer(d14:2(4E,6E)/18:1(9Z)) 504.4395 Cer(d14:2(4E,6E)/20:1(11Z)) 532.4708 Cer(d14:2(4E,6E)/24:0(2OH)) 606.544 Cer(d15:2(4E,6E)/20:0) 548.5021 Cer(d15:2(4E,6E)/22:0(2OH)) 592.5283 Cer(d15:2(4E,6E)/22:0) 576.5334 Cer(d16:1/17:0) 522.4864 Cer(d16:1/22:0) 592.5647 Cer(d16:1/23:0) 606.5803 Cer(d18:0/13:0) 496.4708 Cer(d18:0/14:0) 510.4864 Cer(d18:0/15:0) 524.5021 Cer(d18:0/16:0(2OH)) 554.5127 Cer(d18:0/16:0) 538.5177 Cer(d18:0/17:0) 552.5334 Cer(d18:0/18:0(2OH)) 582.544 Cer(d18:0/18:0) 566.549 Cer(d18:0/18:1(9Z)) 564.5334 Cer(d18:0/20:0(2OH)) 610.5753 Cer(d18:0/20:0) 594.5803 Cer(d18:0/22:0(2OH)) 638.6066 Cer(d18:0/22:0) 622.6116 Cer(d18:0/24:0) 650.6429 Cer(d18:0/24:1(15Z)) 648.6273 Cer(d18:0/26:0) 678.6742 Cer(d18:0/h17:0) 568.5283 Cer(d18:0/h24:0) 666.6379 Cer(d18:0/h26:0) 694.6692 Cer(d18:1/12:0) 480.4395 Cer(d18:1/14:0) 508.4708 Cer(d18:1/16:0) 536.5021 Cer(d18:1/17:0) 550.5177 Cer(d18:1/18:0) 564.5334 Cer(d18:1/18:1(9Z)) 562.5177 Cer(d18:1/19:0) 578.549 Cer(d18:1/2:0) 340.283 Cer(d18:1/20:0) 592.5647 Cer(d18:1/22:0) 620.596 Cer(d18:1/23:0) 634.6116 Cer(d18:1/24:0) 648.6273 Cer(d18:1/24:1(15Z)) 646.6116 Cer(d18:1/25:0) 662.6429 Cer(d18:1/26:0) 676.6586 Cer(d18:1/26:1(17Z)) 674.6429 Cer(d18:2/14:0) 506.4551 Cer(d18:2/15:0) 520.4708 Cer(d18:2/16:0) 534.4864 Cer(d18:2/18:1) 560.5021 Cer(d18:2/20:0) 590.549 Cer(d18:2/20:1) 588.5334 Cer(d18:2/21:0) 604.5647 Cer(d18:2/22:0) 618.5803 Cer(d18:2/23:0) 632.596 Cer(d20:0/26:0(2OH)) 722.7005 Cer(d20:0/26:0) 706.7055 Cer(t18:0/16:0(2OH)) 570.5076 Cer(t18:0/18:0(2OH)) 598.5389 Cer(t18:0/20:0(2OH)) 626.5702 Cer(t18:0/22:0(2OH)) 654.6015 Cer(t18:0/26:0(2OH)) 710.6641 Cer(t18:0/26:0) 694.6692 Cer(t20:0/26:0(2OH)) 738.6954 CerP(d18:0/16:0) 618.4841 CerP(d18:1/12:0) 560.4058 CerP(d18:1/14:0) 588.4371 CerP(d18:1/16:0) 616.4684 CerP(d18:1/18:0) 644.4997 CerP(d18:1/2:0) 420.2493 CerP(d18:1/20:0) 672.531 CerP(d18:1/22:0) 700.5623 CerP(d18:1/24:0) 728.5936 CerP(d18:1/24:1(15Z)) 726.578 CerP(d18:1/26:0) 756.6249 CerP(d18:1/26:1(17Z)) 754.6093 CerP(d18:1/8:0) 504.3432 Clavepictine B 306.2819 Dehydrophytosphingosine 316.2873 Fumonisin A1 764.409 Fumonisin B1 722.3985 Fumonisin B2 706.4036 Fumonisin B4 690.4086 Fumonisin C1 708.3828 Fumonisin C2 692.3879 Fumonisin C3 692.3879 Fumonisin C4 676.393 Halaminol A 228.2349 Hemsleyin imine A 606.5847 iso (4E,15-methyl-d16:1) sphingosine 286.2768 Leucettamol A 473.4129 Micropine 266.2142 Myriocin 402.2877 N,N,N-trimethyl-sphingosine 343.3472 N,N-dimethyl-Safingol 330.3394 N,N-dimethylsphingosine 328.3237 Obscuraminol A 278.2506 Oceanalin A 737.5338 Penaresidin A 330.303 Penazetidine A 370.3707 Phytosphingosine 318.303 Phytosphingosine 1-phosphate 396.2493 Plakoside A 948.7889 Pramanicin 370.2251 Prosafrinine 284.2611 Prosopinine 288.256 R-Dysidazirine 308.2611 Rhizochalinin D 647.5232 S-Antazirine 434.0352 Scyphostatin A 512.3398 SM(d16:1/17:0) 689.5619 SM(d16:1/18:1) 701.5619 SM(d16:1/22:1) 757.6245 SM(d16:1/23:0) 773.6558 SM(d16:1/24:0) 787.6715 SM(d16:1/24:1) 785.6558 SM(d16:1/25:0) 801.6871 SM(d17:1/22:0) 773.6558 SM(d17:1/24:1) 799.6715 SM(d17:1/26:1) 827.7028 SM(d18:0/12:0) 649.5306 SM(d18:0/13:0) 663.5463 SM(d18:0/14:0) 677.5619 SM(d18:0/15:0) 691.5776 SM(d18:0/16:0) 705.5932 SM(d18:0/17:0) 719.6089 SM(d18:0/18:0) 733.6245 SM(d18:0/18:1(9Z)) 731.6089 SM(d18:0/20:0) 761.6558 SM(d18:0/22:0) 789.6871 SM(d18:0/24:0) 817.7184 SM(d18:0/26:0) 845.7497 SM(d18:0/26:1(17Z)) 843.7341 SM(d18:1/12:0) 647.515 SM(d18:1/14:0) 675.5463 SM(d18:1/15:0) 689.5619 SM(d18:1/16:0) 703.5776 SM(d18:1/16:1) 701.5619 SM(d18:1/17:0) 717.5932 SM(d18:1/18:0) 731.6089 SM(d18:1/18:1(9Z)) 729.5932 SM(d18:1/19:0) 745.6245 SM(d18:1/20:0) 759.6402 SM(d18:1/22:0) 787.6715 SM(d18:1/24:0) 815.7028 SM(d18:1/24:1(15Z)) 813.6871 SM(d18:1/25:0) 829.7184 SM(d18:1/26:0) 843.7341 SM(d18:1/26:1(17Z)) 841.7184 SM(d18:2/14:0) 673.5306 SM(d18:2/15:0) 687.5463 SM(d18:2/18:1) 727.5776 SM(d18:2/20:1) 755.6089 SM(d18:2/21:0) 771.6402 SM(d18:2/22:1) 783.6402 SM(d18:2/24:1) 811.6715 SM(d18:2/25:0) 827.7028 SM(d19:1/18:0) 745.6245 Sphinganine 302.3081 Sphinganine-1-phosphocholine 467.3636 Sphinganine-phosphate 380.2544 Sphingofungin A 432.3095 Sphingofungin B 390.2877 Sphingofungin E 418.2827 Sphingosine 300.2924 Sphingosine (d18:1) 300.392 Sphingosine-1-phosphate 378.2388 Sphingosine-1-phosphocholine 465.3479 Spisulosine 286.3132 Sulfamisterin 462.2159 Termitomycesphin A 744.5648 Xestoaminol C 230.2506 Ins-1-P-Cer(d18:1/22:0) 862.6152 METABOLITES_END #END