#METABOLOMICS WORKBENCH juliehaines_20250530_100049 DATATRACK_ID:5974 STUDY_ID:ST003944 ANALYSIS_ID:AN006484 PROJECT_ID:PR002472
VERSION             	1
CREATED_ON             	June 5, 2025, 9:46 pm
#PROJECT
PR:PROJECT_TITLE                 	Androgen receptor and fatty acid oxidation cooperate in ferroptosis evasion in
PR:PROJECT_TITLE                 	BRAFi resistant melanoma
PR:PROJECT_SUMMARY               	Melanoma accounts for over 85% of all skin cancer deaths. Current therapies
PR:PROJECT_SUMMARY               	including drugs targeting BRAF and MEK significantly improve the prognosis of
PR:PROJECT_SUMMARY               	metastatic melanoma patients, yet innate or acquired resistance challenges
PR:PROJECT_SUMMARY               	long-term responses. We have shown previously that fatty acid beta-oxidation
PR:PROJECT_SUMMARY               	(FAO) is up-regulated during the acquisition of BRAF-inhibitor (BRAFi)
PR:PROJECT_SUMMARY               	resistance and that the FDA approved drug ranolazine, by targeting FAO
PR:PROJECT_SUMMARY               	attenuates the development of acquired resistance. However, how
PR:PROJECT_SUMMARY               	ranolazine-induced metabolic rewiring increases cell death is unclear. Here we
PR:PROJECT_SUMMARY               	identify ranolazine as a ferroptosis inducer in BRAFi-resistant melanoma, in
PR:PROJECT_SUMMARY               	which FAO serves as a ferroptosis surveillance mechanism. Accordingly, in
PR:PROJECT_SUMMARY               	progressed tumours of BRAFi treated patients up-regulation of FAO regulators
PR:PROJECT_SUMMARY               	correlates with increased expression of ferroptosis markers. BRAFi resistant
PR:PROJECT_SUMMARY               	cells are heavily poised for execution of ferroptosis; they display reduced
PR:PROJECT_SUMMARY               	glutathione levels, higher levels of long-chain polyunsaturated fatty acid
PR:PROJECT_SUMMARY               	(PUFA) membrane-incorporation, and increased membrane-resident phospholipid
PR:PROJECT_SUMMARY               	oxidation, all of which is amplified by ranolazine. Counteracting ranolazine
PR:PROJECT_SUMMARY               	action is MBOAT1/2 mediated phospholipid remodeling, which initiates reduced
PR:PROJECT_SUMMARY               	PUFA membrane-incorporation as ferroptosis surveillance mechanism. We show that
PR:PROJECT_SUMMARY               	the androgen receptor (AR), which is a determinant of BRAFi resistance, controls
PR:PROJECT_SUMMARY               	MBOAT1/2 expression, thereby contributing to ferroptosis resistance. In BRAFi
PR:PROJECT_SUMMARY               	resistant tumours and cell lines, we confirm AR upregulation predominantly in
PR:PROJECT_SUMMARY               	the MITFlow/AXLhigh undifferentiated/neural-crest like state, but it also occurs
PR:PROJECT_SUMMARY               	in the MITFhigh/AXLlow differentiated melanocytic state. The AR antagonist
PR:PROJECT_SUMMARY               	enzalutamide sensitizes AR expressing melanoma cells to RSL3 and erastin
PR:PROJECT_SUMMARY               	independent of phenotype state, but in FAOhigh BRAFi relapsed tumours AR
PR:PROJECT_SUMMARY               	up-regulation correlates with the undifferentiated/neural-crest like (UD/NC)
PR:PROJECT_SUMMARY               	state, and enzalutamide synergizes with ranolazine in ferroptosis-induction in
PR:PROJECT_SUMMARY               	UD/NC cells. Thus, therapeutically combining ranolazine with the AR inhibitor
PR:PROJECT_SUMMARY               	enzalutamide to induce ferroptosis can circumvent dedifferentiation related
PR:PROJECT_SUMMARY               	BRAFi resistance and could increase therapeutic activity and long-term efficacy.
PR:INSTITUTE                     	University of Colorado Denver
PR:LABORATORY                    	Lab of Angelo D'Alessandro in collaboration with lab of Imanol Arozarena
PR:LAST_NAME                     	Haines
PR:FIRST_NAME                    	Julie
PR:ADDRESS                       	12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA
PR:EMAIL                         	julie.haines@cuanschutz.edu
PR:PHONE                         	3037243339
#STUDY
ST:STUDY_TITLE                   	The time-dependence of ranolazine effects on metabolism in A375 and A375-VR
ST:STUDY_TITLE                   	cells
ST:STUDY_SUMMARY                 	Metabolomics analysis was performed on A375 melanoma cells and A375 cells
ST:STUDY_SUMMARY                 	resistant to BRAF inhibitor vemurafenib (VR) +/- ranolazine sampled from 30 min
ST:STUDY_SUMMARY                 	to 24h.
ST:INSTITUTE                     	University of Colorado Denver
ST:LAST_NAME                     	Haines
ST:FIRST_NAME                    	Julie
ST:ADDRESS                       	12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA
ST:EMAIL                         	julie.haines@cuanschutz.edu
ST:PHONE                         	3037243339
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Female
SU:CELL_BIOSOURCE_OR_SUPPLIER    	ATCC
SU:CELL_STRAIN_DETAILS           	A375
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	1	Cell line:A375 | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-1
SUBJECT_SAMPLE_FACTORS           	-	2	Cell line:A375 | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-2
SUBJECT_SAMPLE_FACTORS           	-	3	Cell line:A375 | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-3
SUBJECT_SAMPLE_FACTORS           	-	4	Cell line:A375 | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-4
SUBJECT_SAMPLE_FACTORS           	-	5	Cell line:A375 | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-5
SUBJECT_SAMPLE_FACTORS           	-	6	Cell line:A375 | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-6
SUBJECT_SAMPLE_FACTORS           	-	7	Cell line:A375 | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-7
SUBJECT_SAMPLE_FACTORS           	-	8	Cell line:A375 | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-8
SUBJECT_SAMPLE_FACTORS           	-	9	Cell line:A375 | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-9
SUBJECT_SAMPLE_FACTORS           	-	10	Cell line:A375 | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-10
SUBJECT_SAMPLE_FACTORS           	-	11	Cell line:A375 | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-11
SUBJECT_SAMPLE_FACTORS           	-	12	Cell line:A375 | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-12
SUBJECT_SAMPLE_FACTORS           	-	13	Cell line:A375 | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-13
SUBJECT_SAMPLE_FACTORS           	-	14	Cell line:A375 | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-14
SUBJECT_SAMPLE_FACTORS           	-	15	Cell line:A375 | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-15
SUBJECT_SAMPLE_FACTORS           	-	16	Cell line:A375 | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-16
SUBJECT_SAMPLE_FACTORS           	-	17	Cell line:A375 | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-17
SUBJECT_SAMPLE_FACTORS           	-	18	Cell line:A375 | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-18
SUBJECT_SAMPLE_FACTORS           	-	19	Cell line:A375 | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-19
SUBJECT_SAMPLE_FACTORS           	-	20	Cell line:A375 | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-20
SUBJECT_SAMPLE_FACTORS           	-	21	Cell line:A375 | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-21
SUBJECT_SAMPLE_FACTORS           	-	22	Cell line:A375 | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-22
SUBJECT_SAMPLE_FACTORS           	-	23	Cell line:A375 | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-23
SUBJECT_SAMPLE_FACTORS           	-	24	Cell line:A375 | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-24
SUBJECT_SAMPLE_FACTORS           	-	25	Cell line:A375 | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-25
SUBJECT_SAMPLE_FACTORS           	-	26	Cell line:A375 | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-26
SUBJECT_SAMPLE_FACTORS           	-	27	Cell line:A375 | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-27
SUBJECT_SAMPLE_FACTORS           	-	28	Cell line:A375 | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-28
SUBJECT_SAMPLE_FACTORS           	-	29	Cell line:A375 | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-29
SUBJECT_SAMPLE_FACTORS           	-	30	Cell line:A375 | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-30
SUBJECT_SAMPLE_FACTORS           	-	31	Cell line:A375 | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-31
SUBJECT_SAMPLE_FACTORS           	-	32	Cell line:A375 | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-32
SUBJECT_SAMPLE_FACTORS           	-	33	Cell line:A375 | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-33
SUBJECT_SAMPLE_FACTORS           	-	34	Cell line:A375 | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-34
SUBJECT_SAMPLE_FACTORS           	-	35	Cell line:A375 | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-35
SUBJECT_SAMPLE_FACTORS           	-	36	Cell line:A375 | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-36
SUBJECT_SAMPLE_FACTORS           	-	37	Cell line:A375 | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-37
SUBJECT_SAMPLE_FACTORS           	-	38	Cell line:A375 | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-38
SUBJECT_SAMPLE_FACTORS           	-	39	Cell line:A375 | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-39
SUBJECT_SAMPLE_FACTORS           	-	40	Cell line:A375 | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-40
SUBJECT_SAMPLE_FACTORS           	-	41	Cell line:A375 | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-41
SUBJECT_SAMPLE_FACTORS           	-	42	Cell line:A375 | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-42
SUBJECT_SAMPLE_FACTORS           	-	43	Cell line:A375 | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-43
SUBJECT_SAMPLE_FACTORS           	-	44	Cell line:A375 | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-44
SUBJECT_SAMPLE_FACTORS           	-	45	Cell line:A375 | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-45
SUBJECT_SAMPLE_FACTORS           	-	46	Cell line:A375 | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-46
SUBJECT_SAMPLE_FACTORS           	-	47	Cell line:A375 | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-47
SUBJECT_SAMPLE_FACTORS           	-	48	Cell line:A375 | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-48
SUBJECT_SAMPLE_FACTORS           	-	49	Cell line:A375 | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-49
SUBJECT_SAMPLE_FACTORS           	-	50	Cell line:A375 | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-50
SUBJECT_SAMPLE_FACTORS           	-	51	Cell line:A375 | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-51
SUBJECT_SAMPLE_FACTORS           	-	52	Cell line:A375 | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-52
SUBJECT_SAMPLE_FACTORS           	-	53	Cell line:A375 | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-53
SUBJECT_SAMPLE_FACTORS           	-	54	Cell line:A375 | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-54
SUBJECT_SAMPLE_FACTORS           	-	55	Cell line:A375 | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-55
SUBJECT_SAMPLE_FACTORS           	-	56	Cell line:A375 | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-56
SUBJECT_SAMPLE_FACTORS           	-	57	Cell line:A375 | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-57
SUBJECT_SAMPLE_FACTORS           	-	58	Cell line:A375 | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-58
SUBJECT_SAMPLE_FACTORS           	-	59	Cell line:A375 | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-59
SUBJECT_SAMPLE_FACTORS           	-	60	Cell line:A375 | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-60
SUBJECT_SAMPLE_FACTORS           	-	61	Cell line:A375 | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-61
SUBJECT_SAMPLE_FACTORS           	-	62	Cell line:A375 | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-62
SUBJECT_SAMPLE_FACTORS           	-	63	Cell line:A375 | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-63
SUBJECT_SAMPLE_FACTORS           	-	64	Cell line:A375 | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-64
SUBJECT_SAMPLE_FACTORS           	-	65	Cell line:A375-VR | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-65
SUBJECT_SAMPLE_FACTORS           	-	66	Cell line:A375-VR | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-66
SUBJECT_SAMPLE_FACTORS           	-	67	Cell line:A375-VR | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-67
SUBJECT_SAMPLE_FACTORS           	-	68	Cell line:A375-VR | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-68
SUBJECT_SAMPLE_FACTORS           	-	69	Cell line:A375-VR | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-69
SUBJECT_SAMPLE_FACTORS           	-	70	Cell line:A375-VR | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-70
SUBJECT_SAMPLE_FACTORS           	-	71	Cell line:A375-VR | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-71
SUBJECT_SAMPLE_FACTORS           	-	72	Cell line:A375-VR | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-72
SUBJECT_SAMPLE_FACTORS           	-	73	Cell line:A375-VR | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-73
SUBJECT_SAMPLE_FACTORS           	-	74	Cell line:A375-VR | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-74
SUBJECT_SAMPLE_FACTORS           	-	75	Cell line:A375-VR | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-75
SUBJECT_SAMPLE_FACTORS           	-	76	Cell line:A375-VR | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-76
SUBJECT_SAMPLE_FACTORS           	-	77	Cell line:A375-VR | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-77
SUBJECT_SAMPLE_FACTORS           	-	78	Cell line:A375-VR | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-78
SUBJECT_SAMPLE_FACTORS           	-	79	Cell line:A375-VR | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-79
SUBJECT_SAMPLE_FACTORS           	-	80	Cell line:A375-VR | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-80
SUBJECT_SAMPLE_FACTORS           	-	81	Cell line:A375-VR | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-81
SUBJECT_SAMPLE_FACTORS           	-	82	Cell line:A375-VR | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-82
SUBJECT_SAMPLE_FACTORS           	-	83	Cell line:A375-VR | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-83
SUBJECT_SAMPLE_FACTORS           	-	84	Cell line:A375-VR | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-84
SUBJECT_SAMPLE_FACTORS           	-	85	Cell line:A375-VR | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-85
SUBJECT_SAMPLE_FACTORS           	-	86	Cell line:A375-VR | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-86
SUBJECT_SAMPLE_FACTORS           	-	87	Cell line:A375-VR | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-87
SUBJECT_SAMPLE_FACTORS           	-	88	Cell line:A375-VR | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-88
SUBJECT_SAMPLE_FACTORS           	-	89	Cell line:A375-VR | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-89
SUBJECT_SAMPLE_FACTORS           	-	90	Cell line:A375-VR | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-90
SUBJECT_SAMPLE_FACTORS           	-	91	Cell line:A375-VR | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-91
SUBJECT_SAMPLE_FACTORS           	-	92	Cell line:A375-VR | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-92
SUBJECT_SAMPLE_FACTORS           	-	93	Cell line:A375-VR | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-93
SUBJECT_SAMPLE_FACTORS           	-	94	Cell line:A375-VR | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-94
SUBJECT_SAMPLE_FACTORS           	-	95	Cell line:A375-VR | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-95
SUBJECT_SAMPLE_FACTORS           	-	96	Cell line:A375-VR | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-96
SUBJECT_SAMPLE_FACTORS           	-	97	Cell line:A375-VR | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-97
SUBJECT_SAMPLE_FACTORS           	-	98	Cell line:A375-VR | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-98
SUBJECT_SAMPLE_FACTORS           	-	99	Cell line:A375-VR | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-99
SUBJECT_SAMPLE_FACTORS           	-	100	Cell line:A375-VR | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-100
SUBJECT_SAMPLE_FACTORS           	-	101	Cell line:A375-VR | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-101
SUBJECT_SAMPLE_FACTORS           	-	102	Cell line:A375-VR | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-102
SUBJECT_SAMPLE_FACTORS           	-	103	Cell line:A375-VR | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-103
SUBJECT_SAMPLE_FACTORS           	-	104	Cell line:A375-VR | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-104
SUBJECT_SAMPLE_FACTORS           	-	105	Cell line:A375-VR | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-105
SUBJECT_SAMPLE_FACTORS           	-	106	Cell line:A375-VR | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-106
SUBJECT_SAMPLE_FACTORS           	-	107	Cell line:A375-VR | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-107
SUBJECT_SAMPLE_FACTORS           	-	108	Cell line:A375-VR | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-108
SUBJECT_SAMPLE_FACTORS           	-	109	Cell line:A375-VR | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-109
SUBJECT_SAMPLE_FACTORS           	-	110	Cell line:A375-VR | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-110
SUBJECT_SAMPLE_FACTORS           	-	111	Cell line:A375-VR | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-111
SUBJECT_SAMPLE_FACTORS           	-	112	Cell line:A375-VR | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-112
SUBJECT_SAMPLE_FACTORS           	-	113	Cell line:A375-VR | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-113
SUBJECT_SAMPLE_FACTORS           	-	114	Cell line:A375-VR | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-114
SUBJECT_SAMPLE_FACTORS           	-	115	Cell line:A375-VR | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-115
SUBJECT_SAMPLE_FACTORS           	-	116	Cell line:A375-VR | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-116
SUBJECT_SAMPLE_FACTORS           	-	117	Cell line:A375-VR | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-117
SUBJECT_SAMPLE_FACTORS           	-	118	Cell line:A375-VR | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-118
SUBJECT_SAMPLE_FACTORS           	-	119	Cell line:A375-VR | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-119
SUBJECT_SAMPLE_FACTORS           	-	120	Cell line:A375-VR | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-120
SUBJECT_SAMPLE_FACTORS           	-	121	Cell line:A375-VR | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-121
SUBJECT_SAMPLE_FACTORS           	-	122	Cell line:A375-VR | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-122
SUBJECT_SAMPLE_FACTORS           	-	123	Cell line:A375-VR | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-123
SUBJECT_SAMPLE_FACTORS           	-	124	Cell line:A375-VR | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-124
SUBJECT_SAMPLE_FACTORS           	-	125	Cell line:A375-VR | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-125
SUBJECT_SAMPLE_FACTORS           	-	126	Cell line:A375-VR | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-126
SUBJECT_SAMPLE_FACTORS           	-	127	Cell line:A375-VR | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-127
SUBJECT_SAMPLE_FACTORS           	-	128	Cell line:A375-VR | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	RAW_FILE_NAME(Raw file name)=AA32M-128
#COLLECTION
CO:COLLECTION_SUMMARY            	All cell lines had been authenticated in 2021. Cells were expanded to generate
CO:COLLECTION_SUMMARY            	enough vials from a single batch before the start of the study. Cell lines were
CO:COLLECTION_SUMMARY            	cultured in Dulbecco’s Eagle’s Medium (DMEM) (cat#61965026, Gibco)
CO:COLLECTION_SUMMARY            	supplemented with 10% fetal bovine serum (cat#10500064, Gibco) plus 1%
CO:COLLECTION_SUMMARY            	penicillin/streptomycin (cat#15140122, Gibco). Cells were grown at 37°C in a 5%
CO:COLLECTION_SUMMARY            	CO2 environment.
CO:SAMPLE_TYPE                   	Melanoma cells
#TREATMENT
TR:TREATMENT_SUMMARY             	A375 melanoma cells were from ATCC. All cell lines had been authenticated at the
TR:TREATMENT_SUMMARY             	time stocks were made and thawed. Cells were then expanded to generate enough
TR:TREATMENT_SUMMARY             	vials from a single batch before the start of experiments. A375 cells were
TR:TREATMENT_SUMMARY             	cultured in Dulbecco’s Eagle’s Medium (DMEM) (cat#61965026, Gibco)
TR:TREATMENT_SUMMARY             	supplemented with 10% fetal bovine serum (cat#10500064, Gibco) plus 1%
TR:TREATMENT_SUMMARY             	penicillin/streptomycin (cat#15140122, Gibco) and were grown at 37°C in a 5%
TR:TREATMENT_SUMMARY             	CO2 environment. Ranolazine (cat#HY-17401) was from MedChemExpress. For the
TR:TREATMENT_SUMMARY             	short-term treatment (time course) A375VR cells were treated with DMSO vehicle
TR:TREATMENT_SUMMARY             	or 100 µM RANO for 0.5, 1, 2, 4, 8, and 24h and then cells were collected,
TR:TREATMENT_SUMMARY             	washed three times with cold PBS, centrifuged, and cell pellets frozen.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Metabolites from frozen cell pellets were extracted with cold 5:3:2
SP:SAMPLEPREP_SUMMARY            	MeOH:acetonitrile:water at a concentration of 2 million cells/mL. Samples were
SP:SAMPLEPREP_SUMMARY            	vortexed 30 min at 4 degrees C then supernatants clarified by centrifugation (10
SP:SAMPLEPREP_SUMMARY            	min, 10,000 g, 4 degrees C) and transferred to autosampler vials.
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Positive C18
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Phenomenex Kinetex C18 (150 x 2.1mm,1.7um)
CH:SOLVENT_A                     	100% water; 0.1% formic acid
CH:SOLVENT_B                     	100% acetonitrile; 0.1% formic acid
CH:FLOW_GRADIENT                 	0-0.5 min 5% B, 0.5-1.1 min 5-95% B, 1.1-2.75 min hold at 95% B, 2.75-3 min
CH:FLOW_GRADIENT                 	95-5% B, 3-5 min hold at 5% B
CH:FLOW_RATE                     	450 uL/min
CH:COLUMN_TEMPERATURE            	45
CH:SAMPLE_INJECTION              	10 uL
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Orbitrap Exploris 120
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	We use a Thermo Orbitrap Exploris 120 (not available in the drop down box).
MS:MS_COMMENTS                   	Resolution 120,000, scan range 65-975 m/z, maximum injection time 100 ms,
MS:MS_COMMENTS                   	microscans 1, automatic gain control (AGC) detection duration 20 msec, source
MS:MS_COMMENTS                   	voltage 3.5 kV, capillary temperature 320 C, vaporizer temp 200 C, and sheath
MS:MS_COMMENTS                   	gas 50, auxiliary gas 10, and sweep gas 1 (all nitrogen). Data converted to
MS:MS_COMMENTS                   	mzXML using RawConverter. Metabolites were annotated and integrated using Maven
MS:MS_COMMENTS                   	in conjunction with the KEGG database.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	1	2	3	4	5	6	7	8	9	10	11	12	13	14	15	16	17	18	19	20	21	22	23	24	25	26	27	28	29	30	31	32	33	34	35	36	37	38	39	40	41	42	43	44	45	46	47	48	49	50	51	52	53	54	55	56	57	58	59	60	61	62	63	64	65	66	67	68	69	70	71	72	73	74	75	76	77	78	79	80	81	82	83	84	85	86	87	88	89	90	91	92	93	94	95	96	97	98	99	100	101	102	103	104	105	106	107	108	109	110	111	112	113	114	115	116	117	118	119	120	121	122	123	124	125	126	127	128
Factors	Cell line:A375 | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375 | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375 | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375 | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375 | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375 | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375 | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375 | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375 | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375 | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375 | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375 | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375 | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375 | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375 | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375 | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375 | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:DMSO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):0.5 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):1 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):2 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):4 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):8 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:DMSO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells	Cell line:A375-VR | Treatment:+RANO | Time (h):24 | Sample source:Cancer Cells
L-alanine	401944	861202	970184	628239	1291833	1247998	681165	1103174	1423850	1113485	1120186	1009038	1026459	961519	699822	774864	1191424	1023417	1213280	1113430	1142921	794016	683657	1021068	1342673	931546	1191017	1283513	1312437	997576	1212653	1098083	1104941	958092	1316465	1029828	932937	1001424	764366	868912	1245673	897167	1540316	894122	1092532	992444	693546	894901	2091653	2312571	3464589	3046935	3164922	3506988	2442119	3541316	2089564	3241137	2726366	3035526	3376393	3771183	3193385	3434677	655534	471413	555858	666317	716027	566832	902828	1005353	286593	331317	426779	340039	384329	315003	359099	388382	394954	382645	455593	354897	380399	417532	418025	250534	654409	800209	744616	851501	843682	679932	815936	819105	416937	376261	398716	318705	396822	301812	378955	355091	432591	555544	551875	412824	498632	602808	513020	494092	876161	795778	689743	747461	399773	595223	746558	582255	678908	898983	764436	895695	921331	1179887	881856	1186262
L-arginine	302214	286083	333614	200779	375563	438860	327250	439174	663389	390411	648731	394151	316818	295043	251476	257301	330350	234269	269195	366848	413435	179222	192770	257340	484328	320238	361359	345322	274789	348869	366515	395187	347247	314818	343339	403183	259756	249558	253723	320387	419238	434980	538931	266724	339516	345641	303630	456550	369606	484994	553867	503556	559136	420801	428063	399256	513958	401348	384553	380563	398164	600396	406721	363701	310274	402779	251696	410746	646119	424029	608373	863310	161202	248523	318291	294611	277244	170608	317504	166981	347144	543648	332939	263312	287996	201848	448027	295397	557285	538693	632649	713881	677123	787907	547134	886621	273906	432087	384088	360484	341156	309122	390322	453619	407872	524074	350057	445380	366489	494435	583781	643753	301603	258290	161827	114461	148206	215163	194008	200898	193338	310160	201423	276995	319546	300645	344361	565742
L-asparagine	17353	39541	41291	44026	41231	79200	68014	25594	90125	62924	103399	64778	87611	42429	30322	53188	123751	93365	79894	64032	78625	81576	66477	86531	127072	119853	53126	76972	79667	50951	69312	90605	55306	71783	49183	57814	36046	57437	41113	43055	55964	42160	51848	33038	72400	19430	41433	34902	138397	168509	168191	96721	132209	158239	130615	185310	118377	111498	184667	186276	147527	186502	136585	158237	8586	11046	5527	15110	8491	13446	25256	37316	4160	7051	2838	8797	10342	5209	1921	6304	5356	8202	11003	12075	3750	23815	5175	9039	16361	39967	8227	12126	23644	17525	48212	22863	3709	3024	9985	6587	9933	2105	3912	7861	5958	4660	8472	30446	26317	21611	14759	4531	11235	16165	5098	8752	4686	7815	13166	2908	15041	13207	4540	9109	3148	4000	8125	17021
L-glutamate	2370666	4358689	4525037	3071336	6419256	6230844	4041384	4979210	6907104	5135492	6691221	4757103	5277211	4791203	3417921	4044895	4505856	4065773	5056712	5289578	4999107	3345842	2967037	4443706	6299688	4571684	4751455	5455929	5170797	4942211	5413284	6554245	4923454	4522645	5185194	4819678	3831104	3826713	3236485	4391621	5447337	5362212	6508774	3578980	4775510	4862484	3940037	4464086	6153026	9182027	9411541	10363221	9098649	10247999	8889821	9556960	9228983	8871465	9397537	10026685	7888508	11315051	8737196	8122882	3285319	3602372	2721245	3689409	5579401	4162197	6194006	6972514	1574509	2007930	1999141	1828162	1960763	1438473	1950850	2310379	2183639	3441311	2805085	2437964	2162583	1599670	2783488	2005966	4218975	5418401	4495380	5721952	5500731	5100880	5299787	6513806	1711210	2615291	2396733	2442205	2351124	2412337	2039393	2568795	2658436	3427096	2973877	3105763	3123156	3580637	3214657	3212733	3019517	2786772	2412386	1876137	1944668	2729464	2322789	2229949	2541331	3343086	2670303	2878398	3304068	3772674	3059405	5128819
L-glutamine	442279	754605	878006	433550	919242	902997	666531	706679	1204397	924449	1016707	824342	888898	530803	503465	535254	744856	556608	833091	884555	836122	501261	450886	603888	1269449	562929	630909	1057686	744831	661567	862751	885706	858986	796455	783087	865659	472718	712400	531409	556647	989224	1003825	1195208	703494	817488	577487	669362	824442	1204163	1539032	1896181	2389114	2013682	2047971	1532253	2377966	1641905	1699467	1857327	1718457	1871560	2374935	1823840	1957489	618947	649074	387869	523053	1023194	601961	1225127	1126714	245578	187698	287447	251937	274705	191999	273472	247833	338059	556519	335854	266743	323366	225547	429083	283068	559819	957944	610678	1073975	802802	876974	913800	1073336	289352	328712	427321	398505	250078	379817	318316	446464	388849	559644	491271	482640	537527	611513	583190	583629	772240	737753	669203	519885	585469	592073	493984	646332	614485	772898	659201	715963	861296	1000744	773726	1155075
L-lysine	175700	270920	234077	199602	306524	364701	247601	398877	459858	306174	480589	336683	338316	303793	220376	265344	362378	275463	353835	282276	357830	232721	229060	276172	482934	349751	320735	301235	355361	331290	352526	388100	317753	259454	328270	263607	253767	233803	190917	257381	394701	300019	437030	281634	367433	316615	205503	312740	468179	821028	631255	608410	525357	709198	475451	637637	454078	567072	506037	580163	622363	845610	589615	536513	256992	299077	248641	346155	461473	288696	443287	569119	184116	249223	227401	252497	230769	231562	252347	223564	270451	337771	248539	201171	201686	253179	298850	226659	387721	423913	431124	503726	450782	428228	460186	542850	269582	279899	299109	199909	323214	194710	265690	292522	259698	346314	287451	314604	344611	467362	377142	356733	274360	247150	240284	181665	139175	173824	247294	150147	223462	322780	241612	250364	278358	287106	289029	422617
L-methionine	231700	424851	779387	668386	843225	795611	587952	880094	923901	1048249	934903	604461	559137	699748	303087	624163	656487	426067	717064	1025544	1078378	376102	462484	476712	1090852	867106	828661	896077	1027205	471808	611413	1142031	805296	723240	598367	904654	564455	545112	602084	680958	660301	954997	972396	470960	596937	696288	469432	511970	1375932	1326220	2013729	2092294	1660461	1976432	1543357	2003809	1693218	1412492	1829755	1707464	1297093	1832998	1928431	1402901	341224	676650	290346	497281	631464	519192	973562	978263	271766	120326	244860	327906	99123	110755	125545	311228	177042	505045	208274	373588	414203	302944	399616	236692	728506	669815	1083132	1136120	1098801	916073	654557	977237	216520	501495	350746	400611	209976	278289	234455	475039	437424	557889	437637	576450	316717	518334	527123	324953	329057	327880	251099	281529	263235	311854	322191	255181	420632	400598	318953	363863	523512	293505	361222	522038
L-tryptophan	2831012	6731106	6546622	7589107	6991769	6843701	6847294	8405268	7549489	6285780	5632167	6503504	8059788	8056941	7854139	6651211	9644899	9124339	8479557	7290928	7344600	7843106	9353893	9481828	7957700	8637883	9089342	9767703	8920268	8243532	7023820	8489649	7777239	6986543	10160231	6548080	8602095	8440469	4411814	7515426	7785116	6095456	8893868	5769589	9324993	7162375	4387601	4757271	13650765	15440431	15996769	16229215	16209832	17069390	14637612	17013748	12293704	18048688	16146053	15720623	15714121	16439073	17320464	18786224	4554204	4757958	5575107	5556903	6072843	5378103	6776148	6256263	3835475	3522090	3758540	3187892	3653731	4137691	3493335	3606548	4671220	3296681	3751014	3638765	3939629	5294962	3476767	3499833	6038360	5991647	5753311	6227790	5679013	5344733	5251758	6143650	3520238	3218575	4094189	2745291	4008197	2715121	3213839	3539968	3971420	3978177	3801513	3470622	3960287	5057330	4196891	4182186	4033869	3842625	4159353	5137543	2531895	4025158	4414094	4165844	5786687	5201654	5595918	5296192	5801650	6308907	4643861	5130922
L-tyrosine	1193784	2509768	2498922	2070959	2996311	2962025	2398582	3157356	3505139	2591493	2567087	2580676	2909396	2810584	2543805	2544289	3569417	2912197	3080125	2891577	2777219	2377496	2707200	3218542	3220009	3211274	3250066	3666110	3346407	3218712	2934606	3193570	2917591	2434591	3661077	2445462	2774064	2937157	1640020	2738061	3137057	2735070	3681297	2215134	3264787	2903695	2103011	1934341	4559980	7576830	6618525	6635107	6722758	7313764	6152682	7026636	6000695	6911663	6082808	6423298	6275219	6626938	5919046	6547785	1975528	1804312	1982677	2072285	2605997	2163130	2703532	2641430	1267670	1345032	1306063	1189587	1302005	1428720	1423874	1345439	1702664	1421986	1387949	1342292	1276778	1423027	1432824	1411259	2303708	2493101	2307723	2482620	2505261	2271199	2471973	2625252	1338610	1297057	1496247	1189226	1552790	1162078	1386254	1269092	1557153	1604285	1482387	1397267	1716106	2174263	1765412	1613820	1472929	1470893	1460387	1444736	1006940	1490336	1551577	1294561	1651165	1858197	1636374	1818379	2018464	2276994	1630175	2189818
AMP	76692	95818	49203	65919	147830	134245	75763	134898	231734	125141	137965	163620	144272	72905	61044	57114	55557	47131	84505	138779	102746	59743	33633	62852	116030	84776	99643	64823	98989	96342	101354	96561	65833	97674	105402	139501	57930	63810	79352	72604	89252	140067	103613	66200	91498	133278	130247	144342	99595	170175	248316	206465	110871	185841	118192	119317	146784	161840	176822	163489	110959	245421	114153	76198	383956	325637	296234	514171	1034607	627678	591353	1038346	110562	184962	243630	328967	257664	116797	168275	170818	233288	961076	590105	279233	226381	60301	405267	245842	471445	369575	392876	577778	493116	326699	710050	907587	148847	440874	310048	343384	280943	305640	346120	445251	328043	291273	189135	391877	196040	301286	240649	302708	345369	214925	118920	91804	105873	131187	152858	124934	93126	186916	108166	203156	117116	144319	162133	411169
dAMP	284217	357879	365648	218434	586453	724642	199564	467244	774887	501587	629300	528265	488823	335969	307649	407292	304933	254918	333700	580816	426206	330648	223175	365529	547901	303167	509756	471141	522305	452718	478584	503796	257635	330922	447919	202296	290930	314194	277848	225607	385038	250746	648449	336410	188140	495653	297528	285423	574999	629368	1059250	1223470	834261	1078831	828707	927437	753556	318623	797278	932464	721199	1035960	675836	565354	309776	457854	314956	447767	651339	463916	668057	738680	56198	203618	205874	227540	189336	114401	198636	221328	218832	374948	250888	142471	192103	135680	245774	236695	341926	398432	469852	421513	410219	484984	452733	473486	156028	281846	260910	211521	249502	167542	237354	284297	236079	265821	298861	296126	304665	378860	233550	251573	401892	334907	185394	176179	195993	249840	204722	185617	99213	270473	89090	188035	274032	286859	225745	323515
Guanine	2670	12456	16687	21417	5371	18016	25858	25221	30813	16577	12865	11793	9597	17977	14977	15859	20642	12273	17679	24676	24864	9658	4642	13670	35080	30882	17739	23759	27852	13287	14408	30245	16844	29611	21641	21643	12234	15462	14347	19597	9906	18527	24499	5892	18961	12133	24086	6573	36922	60616	45628	43058	40126	53184	58986	30870	53395	45426	65380	40784	32374	47491	56288	35600	2480	7586	6170	6167	16495	11596	11283	22091	11525	2219	4497	8214	5100	3359	6681	7959	9241	2106	3869	15423	10141	5886	8950	1930	10455	10011	17847	11687	10117	13646	8830	18154	4932	4605	5160	2611	2815	9320	2382	7063	9146	9396	4494	7214	4628	5337	10631	5960	1795	2828	7437	5081	8824	12190	2778	2441	15480	2447	6728	9395	8253	5847	6325	5818
Hypoxanthine	27727	13405	9899	8470	38369	24266	7127	46888	90676	30005	49719	45881	19776	22873	18494	17135	16807	24028	16742	20424	29331	5279	23472	34112	5699	19147	5541	14356	6679	8453	7863	14240	7712	15740	22076	36129	9324	12811	31255	9934	17271	37136	28886	24123	22847	38156	41546	40019	20320	26604	29434	22415	23578	17024	8373	7946	41942	22278	12218	14018	11061	13400	25396	14650	62587	73579	37923	77953	111646	97248	101528	87474	73822	126768	73042	106742	78591	63150	78453	60808	72976	253681	148694	63887	66508	39137	175357	101404	59622	111927	112478	136791	124317	102561	128700	72747	77970	131445	116441	87857	116509	89355	116826	139750	94349	129203	104570	128437	70074	98357	55054	110146	147796	78433	52239	35959	29689	28001	45205	24912	42084	57876	48410	41060	44049	47249	76604	89396
Xanthine	11418	35828	43158	38600	46329	35156	39637	35519	42481	42306	35842	42985	51111	56980	41960	53033	55721	47699	55014	56027	44244	34020	46289	52324	50464	50397	39980	52221	58453	43442	43645	49518	47160	31490	46566	35106	43865	51384	22608	38263	42551	26143	46746	34795	40296	37798	24591	18175	86407	51413	66487	82674	70063	108460	74443	103462	59702	95734	78851	94610	75520	63108	99454	109171	16900	13611	23520	20465	22481	18879	18328	19476	11780	8504	13078	8132	11757	14614	9983	11013	7455	11474	14957	4584	10703	17476	10948	13009	26819	13288	13182	18526	16118	18576	10925	21501	13340	10456	9237	2448	10430	7282	4694	10067	12375	10374	16961	6491	17106	13919	5930	8477	14307	18709	22994	22580	13060	17553	18395	24321	20669	15298	32924	29132	19175	31062	9223	20821
5-6-Dihydrothymine	12730	39879	40226	22276	25150	41459	44425	34211	41360	37949	34272	41056	36049	42106	29274	40302	35831	31001	49287	31582	37335	44332	30145	27382	64763	28001	37194	59616	41537	40150	60116	35337	34481	39956	43433	26595	41031	35814	17659	23017	38214	29528	51827	25601	27054	21360	27058	23892	69787	83672	94428	96898	142929	123889	109981	103396	81391	92854	87823	102552	113629	98144	105649	91133	28375	28000	31503	33700	33253	38798	34568	41225	15449	16622	35221	34300	24039	24943	24850	20528	34977	25601	26901	20508	34720	28128	28985	29430	31433	37068	36928	44270	38027	41043	46724	33176	18445	27400	19928	14229	22092	28033	20570	16359	20064	34923	33248	27421	40419	25854	24440	31480	46299	39608	55459	38008	42540	47566	49335	48983	54427	66132	33133	44257	56614	48991	58284	48282
Pyridoxal	39321	73818	53163	60695	67341	57876	42941	57271	66318	71015	59051	79367	60119	66551	72415	83204	90024	67616	73435	48006	72953	71605	71497	81624	61279	62195	67335	59233	64870	59399	72520	56843	59082	38126	71887	60491	51481	90821	66393	82548	60943	44300	68086	63391	64428	77400	49752	74033	94857	63395	125152	120507	108869	112105	89051	95748	87569	118453	123712	125797	115928	137127	94329	130713	103632	89808	90582	99921	91483	88979	85368	98053	34792	68835	72462	63329	62119	46889	70905	59932	71911	88299	94402	71950	66862	75925	93684	60480	69997	88974	60133	62969	95404	72304	62139	38347	73131	56707	62012	56098	87507	43629	77552	49971	61565	95995	101513	94402	77668	51754	71907	68224	119072	123792	109199	122082	89588	93090	104967	93314	125386	110667	106696	101194	129664	131878	114649	118469
Pyridoxamine 5'-phosphate	19298	27996	25626	24571	43613	52303	25243	54522	56922	42921	16730	27008	47731	45650	39718	52634	43593	41435	62198	55037	57582	66696	57418	44738	46923	18798	49151	60384	71210	57693	50841	55747	45364	43622	87993	18934	49947	71960	18123	46063	32317	24871	49075	26654	58597	32470	20580	26530	92127	36803	101258	94828	63554	89752	42481	83261	46757	105539	85752	75870	76842	57744	101024	107685	29610	32418	37757	29846	29171	23272	20565	25164	10094	26166	23809	25304	37746	31100	26434	22613	30078	19814	30945	12359	18221	34703	28148	24516	41347	32796	34973	31295	28881	25542	36399	40740	20960	7495	24278	3526	24492	11026	9559	30117	34541	18605	28205	24014	28015	21907	29944	22459	18366	26168	32035	33654	20267	13924	28947	21430	24385	37626	43932	41829	39960	42474	31329	28961
Nicotinamide	167564	265971	235738	169304	285228	273154	186300	311633	543762	302433	475688	359645	308138	264864	270440	224712	267365	225537	255677	243362	209037	238841	213246	304291	252749	238509	271710	315310	250626	218360	246934	220396	184711	178247	263060	201779	253755	224024	143300	181072	255259	153108	268222	214895	306994	274768	165654	228669	311289	313783	506897	551708	696654	633421	378333	686169	465546	494776	322961	448475	429659	551808	419242	626802	155339	211696	219063	221674	244555	211913	298557	239430	112179	180559	172658	148479	156533	154262	170180	192264	155314	197534	205494	117408	117340	162551	163728	163560	207075	234694	200825	239631	263892	150848	257739	166979	143574	123890	183738	122239	168696	87920	172328	142661	112025	151761	156502	190617	179188	203856	179703	214068	201905	168277	163093	158406	93072	130339	163746	123276	110265	191637	162263	158130	185430	194550	152219	231121
D-Ribose	13935	21165	42311	22828	52631	33026	29853	58889	42331	45281	37968	25681	33419	30445	24661	27688	32689	28927	40816	45100	39594	23096	9424	16425	71168	37599	40852	57654	55086	34148	35193	52244	41643	44903	29887	35143	21081	21571	34435	41539	44232	38454	47371	17281	31083	35616	20096	28599	60520	57809	99998	123904	80439	111285	80439	89712	83158	71275	70366	64937	70634	91615	64831	55398	10671	30649	7432	27803	34659	24354	50507	46303	8197	6954	8943	21380	4798	5674	8186	11564	12409	18282	13926	14497	16128	17628	25157	11581	38434	22323	52595	51342	50453	38885	31209	42632	7645	19871	13111	7663	9839	17506	6153	24740	19148	27282	30621	30235	12032	17563	10967	20689	12205	13405	13709	15955	20080	13557	17897	13671	17391	14901	19447	15927	11935	6579	20105	19924
D-Glucono-1-5-lactone 6-phosphate	10865	13266	15760	6156	23240	29375	13322	18563	41199	19728	38366	18810	15898	11027	9935	13720	11902	9558	13821	20896	17985	5572	6220	10605	23295	12997	7612	15685	16565	11316	8147	13669	13239	15239	14384	21472	7950	7497	13443	12586	8164	19808	25500	16769	6165	12893	11678	15309	27894	54554	60539	56040	33995	51613	50948	42166	42320	39062	32457	47006	46157	89200	46812	39242	28631	35962	20031	44926	74368	52113	69474	101194	7237	12535	18343	18493	12466	4627	13981	15256	14682	49143	30157	21087	20607	7043	25326	19715	39895	42746	88721	109365	107301	97184	94352	133964	14091	30105	22166	23170	16854	16868	19880	29681	25881	38795	24520	35474	35246	37497	33548	39207	25560	21870	12025	11460	9857	14163	11760	11729	10507	20593	9221	17272	22286	23133	21645	40389
5-Oxoproline	476447	664415	690830	441660	961557	999725	489656	736352	1128210	853047	1003977	703857	768833	606199	535967	527831	594562	599873	780407	722930	704681	495225	391078	689011	940611	719455	714545	735957	734044	739354	854959	904903	672220	684684	791394	653954	545479	559940	404283	659734	888585	773434	1068721	533264	729326	758730	556418	594625	936213	3689292	1683952	1511550	1586508	1709417	1315251	1686834	1360321	1439272	1277586	1525784	1383361	2037388	1306471	1423254	534477	566773	427515	635798	885872	702833	1037113	1118240	262378	315824	310162	336194	315766	206937	320870	328754	343541	570778	452383	296734	310940	245223	399261	407302	545269	808271	657993	861590	836959	757224	838603	841902	340463	403565	362508	327511	432905	343669	389838	449288	409807	572448	472301	541542	554519	588645	437308	554483	521121	537716	451405	339708	319993	399613	411050	354580	381737	744650	462813	569227	596965	673078	579034	898170
Cys-Gly	37009	90046	78910	60805	117916	120145	63163	106183	120103	93691	105342	88636	123548	90928	104824	90085	120535	96935	101110	86202	89403	97282	86624	132137	93055	88082	92069	114743	107528	106943	85450	112277	60201	48561	109516	61067	83886	78935	42705	69824	87939	69837	114713	53839	96990	87321	54497	62155	115657	141852	202994	225143	209549	234412	191030	215032	119290	184706	152949	180718	154421	218834	140729	201795	63602	63295	72005	76854	120647	97143	107775	110303	28026	37983	35687	36618	43971	40509	51576	43116	45504	47861	52784	31509	34303	35794	43773	39992	62363	76460	54680	71877	71768	66700	70404	69751	31085	27088	37258	27560	37829	25699	32213	30671	32566	40599	40492	40481	41644	50712	41536	42830	62231	56246	48379	36442	31346	45205	46485	44225	32927	50898	40815	43619	44579	59724	34407	50733
gamma-L-Glutamyl-L-cysteine	5508	12699	4523	8794	14871	13720	11286	13839	20030	13295	16523	18421	16830	16039	19298	12160	13488	13992	16323	15128	13745	13588	14863	19424	20962	17529	19519	22227	14971	15017	13290	21599	8863	14432	12891	13452	12460	15620	7647	16045	17231	19985	21628	7435	26772	14046	10022	10734	17504	18963	20976	18933	24117	30792	25432	25081	28637	37612	22734	27508	23595	26719	19120	33986	8740	14866	13362	11897	16571	13279	17838	16381	4607	8505	6310	6745	7745	8655	12315	7391	13536	11348	15232	6509	12496	4865	13983	9157	15095	15007	8322	9594	17173	15864	18238	14655	6482	10542	8479	10488	8944	7713	12249	13610	12143	7096	9517	6073	12897	12045	8416	10266	15969	9944	7592	10005	8948	13371	6490	9632	7965	13295	12619	8327	7767	13792	7099	16498
gamma-L-Glutamyl-D-alanine	9328	19270	24906	15420	37945	18481	14543	31797	40239	35698	41874	9700	15154	20670	22004	24493	18060	8713	32115	29117	29846	5797	8537	12981	32188	30513	20515	32706	26745	24650	27170	24482	18290	20947	24003	19633	8107	18068	7972	10044	30212	25509	31027	9778	17881	20187	17655	21229	79441	75263	106979	101788	93866	116088	71333	105277	90662	75531	70677	95821	64115	92378	73181	86812	7625	27284	16704	18315	21873	17341	41648	25434	6049	7779	4841	11047	14504	17837	9579	7332	10588	20457	15035	9575	6618	6529	8400	5474	20411	23165	22045	23740	42058	24781	11693	21831	3276	16677	9439	16329	26014	15129	20542	24394	7003	24439	11816	33714	19889	24105	28810	34052	30276	19579	17238	13884	11562	15492	17806	12924	21010	17399	2080	21497	21043	33369	23159	39713
Folate	12660	21810	20789	37781	16587	15951	32451	32154	14932	15061	17172	14336	23013	29986	23090	20235	44796	52573	43912	28923	28848	30877	41873	31064	31958	31397	30005	43928	39232	29202	25820	28768	23646	18535	34086	18631	28750	31240	16139	29504	27249	15174	26884	25613	34770	16992	14794	19085	88551	71709	83806	69734	65337	88698	92758	76456	52628	76243	83142	73064	82485	82449	83593	92946	5765	3676	12327	5569	0	4241	5675	1899	16648	10624	10268	6013	9975	16752	3426	3445	14846	3497	1975	3631	8438	31784	7794	15521	10776	8121	8824	10024	7065	8412	4310	7316	13960	0	9913	3265	4936	2014	3708	2996	7216	3952	2831	4555	6162	13688	12166	7094	8631	10303	8478	23753	11108	10553	24745	17488	22671	10319	13765	6948	12877	16307	16252	6410
5-10-Methenyltetrahydrofolate	225438	312975	251824	140059	174822	252349	201735	335966	143371	155836	244746	153156	130419	154840	138107	135518	127842	130958	156512	144308	153859	141967	124938	169716	142874	140216	134544	158284	163452	182725	142982	167460	116696	137094	164432	149392	151291	137620	140802	143025	192432	218930	209789	216523	160784	141370	141702	187707	130877	174083	177518	130409	149278	169061	147568	146717	159783	144847	177678	139161	156112	169154	142877	147124	223164	287631	202973	219491	418109	201511	803514	344636	181229	262613	245021	213914	197840	162966	248355	237740	258113	230973	208465	160686	219648	202452	223778	226990	294942	514814	228351	262638	222866	233082	241547	256851	238826	152738	227419	218740	170886	305168	287430	201407	177742	258314	236731	613165	217100	258211	181416	193992	244927	277927	233507	333080	262197	271249	376381	219924	201874	368532	270221	222161	404408	215748	190419	419584
Putrescine	15785	14422	23334	22793	32291	33371	14967	40538	49524	25460	25777	27263	45318	17636	31124	21011	56020	45432	53939	37619	51850	33438	30181	54747	32284	31447	43226	32502	62956	44910	34175	39104	37108	13094	51302	10198	36193	35292	14634	36262	28202	27202	42670	13686	23615	21633	10860	27286	74457	51312	97107	87581	86299	73903	81459	112965	38520	130744	83929	103023	102201	67829	95957	117984	18316	26815	30011	26507	49939	25880	23287	52565	11848	20970	24220	10481	18412	21636	9879	20425	12575	9867	23826	9184	12344	31230	36141	18468	40816	11520	30789	44427	14284	14699	39864	75790	18625	12219	23746	9057	34625	5797	38522	9888	29021	34482	32114	8049	14745	28682	12531	13077	16384	26122	16368	31625	7637	11644	13260	14066	47200	13975	29242	12758	17789	28685	18155	19472
Spermidine	597061	1198548	806117	2678055	867070	523511	2091372	1019398	409989	732245	262505	879989	1663331	2687652	2740062	1814831	3286668	3251671	1976872	1276367	1384255	3089405	4013045	2662779	849970	1411619	2297591	2561704	2176772	1532210	1027488	648645	1476651	1080162	1748383	522669	2115106	2108328	363732	1247972	1301662	305407	1320677	1003518	1468634	899289	395286	296242	3142200	790683	1278644	1138228	1671516	1948719	1993379	2101619	848384	2169720	2082461	1928249	2684841	932789	2195110	2707388	2121586	2350110	4130345	2315382	1082841	1571016	1217584	819697	3033966	1456682	1602307	897108	1576059	3400684	678898	1149410	2187684	433284	808910	2000175	1186605	3487971	1268692	1247956	1432190	1163005	826142	1072243	606451	230516	1087403	323859	1414201	343710	1179992	358051	1353938	336148	406387	437762	1897975	893345	874290	424185	849809	1332118	537082	647716	1324210	1758541	3369383	6212768	2994463	2307554	3136559	3087692	6029802	2177718	5340556	3034299	1985638	2689681	1096978	710131
Spermine	149961	602850	374304	1356094	424216	318934	855580	414357	269833	457709	127436	462783	867982	1242726	1212297	870257	1323110	1700290	927513	586258	470788	1254151	1884889	1109640	341413	856688	864583	1038936	969368	732736	373209	288959	554309	422667	623964	279756	909789	994972	214291	590959	510909	134081	608880	406517	414276	347977	199983	135429	1741509	306219	885309	757298	820206	1183327	859167	1352786	349893	1192857	970698	905090	1782134	820851	1562586	1752104	271825	475096	726898	295769	121778	220278	151248	103607	774077	421218	392900	140692	473224	959126	171599	370307	671861	61116	233631	432135	200192	1311158	212469	310892	224171	391924	201458	329946	195316	42979	299818	64898	369738	53364	210653	42651	154441	69939	100218	96744	361572	90107	217528	68830	270670	265386	64741	111420	338729	263085	615622	1977648	814907	440632	431012	583506	1291163	435059	1174920	544634	360157	418087	196612	329703
Phosphocreatine	75129	95274	133011	61206	171777	219994	89207	127388	305414	164422	364307	130758	137973	87432	82817	83934	98561	78504	115354	118972	164406	66351	51051	93811	229450	95982	112091	106438	121043	136092	138807	234447	106714	116028	88945	119076	52773	72283	107140	79651	139494	212449	176760	94658	105976	128043	137552	146936	114427	306618	246448	252100	195581	238220	276315	227076	342291	165444	198245	242367	160177	309872	182927	145643	247298	302325	179607	338917	736626	457386	796797	950738	94692	127722	103439	170902	127363	76262	150019	179569	180207	509338	238399	201522	178767	83084	276187	164834	337729	576047	534286	694536	878119	745615	635902	866831	142675	318175	170634	275227	190537	210930	182294	279970	214878	347089	245892	367057	350268	326474	250980	291341	214881	160097	133358	96632	132015	176484	135812	134892	124404	211433	107031	178416	170837	192322	199534	465552
Creatine	6288744	17600428	16630269	15212151	18509534	20259102	17045204	17656590	22245758	16482368	17084090	19222128	16772525	22734198	19624332	17651566	21381082	20643384	22346010	21968918	21746128	16771421	15085464	20392160	20513202	17207286	18467558	25542438	22887930	19047178	19263638	21466318	20860010	20900312	25468482	18384228	20659216	21159496	14403632	17374228	22007942	17440902	19802688	16316669	20692502	20299280	12358812	12745925	30230160	20414106	32423254	35637748	33705484	34806300	27401062	32832672	24782206	32917158	31302822	34505564	31334472	34878732	34193120	30329846	10212577	9138025	11291504	11703365	9343105	8764476	11818012	14576007	4455424	7900252	10566507	8558975	9100454	8017824	7108419	8655357	8755759	6804986	8308200	8664464	8546853	9628364	7836874	9944361	12148309	10750267	11519175	13234165	14194949	11764067	11727611	5317997	7726790	7650298	10282170	7208946	10479273	6951760	8397811	3831959	7688710	8850357	11216019	9894169	8895795	8005719	8700608	9751831	11567633	11759492	9828200	9166240	8468918	9455090	10478813	9578704	11422691	11674199	11076207	11802229	13330028	13312669	9634297	10825683
Creatinine	55656	116551	108567	126707	142199	139487	119498	184802	149945	96020	146229	159802	146518	163246	116471	125205	160057	157671	196604	132827	159299	145450	122962	180416	189851	142357	189381	192058	159791	172504	161941	129228	164763	118210	175525	130144	104009	144978	84457	148907	169146	118633	183113	110365	164462	132421	86971	91247	197450	329698	286786	245386	210029	355521	194316	298639	196647	244851	224150	242108	286897	245434	247519	277297	105959	90930	97238	77643	64003	81442	127755	124944	66102	63892	69291	57770	87058	94578	54042	59311	83195	73352	96508	94961	59607	109222	73456	94498	117045	82132	122289	140778	103635	89144	84320	81572	94820	70351	79848	52518	83974	50593	77988	49544	66344	75788	88632	72438	67851	87408	82659	247134	86924	80939	97026	113424	90310	76114	113672	82174	109594	124269	118578	116609	132545	113560	104937	121644
N-Acetyl-L-citrulline	138254	146605	152605	283176	134568	92128	478285	417803	135377	173687	216362	227685	270715	270127	238791	147575	620590	437598	487644	265516	409540	354236	447276	279442	368636	347539	328405	358356	343140	176032	264217	193068	226594	215782	321048	168712	193121	224869	108200	228638	322570	228206	429665	428846	357694	246204	220095	197009	262504	143453	131237	144839	102744	172770	243213	167523	149065	232420	86212	73532	339303	195127	298063	322872	142245	150979	146485	133244	96761	69945	109523	48083	368977	181040	221653	146349	233640	222842	111674	89675	281997	82044	129014	211444	288931	455978	252431	276898	309349	122956	290486	238778	186778	207612	152961	122313	266138	131818	159321	106349	132413	93484	96242	72801	133425	68457	127013	56169	145937	267197	276220	170455	20025	22199	54961	65592	48824	44998	97471	39735	57061	47203	47252	49333	41743	52147	36985	28401
N-Acetylornithine	24522	22702	18703	33395	46358	53837	26307	51985	54188	29652	65190	46208	29471	44894	25797	37437	33455	22507	41554	32908	47402	20129	30425	34925	39316	47713	35295	44089	51482	37591	43984	57220	47397	33160	43943	25503	38066	25698	15142	19199	37456	36393	54879	20686	25756	41180	21500	28965	54284	78982	115735	71197	77206	112102	56751	106169	67169	66282	70325	88279	94846	69683	85922	40260	28632	27047	21820	35848	58549	47182	70704	80442	24055	31224	28621	30618	20038	11872	28273	32257	32678	58421	30038	28397	20427	24943	19067	25164	34849	61277	45687	62040	87743	49635	62993	47271	30675	26063	47527	24351	36981	24196	38114	25062	16151	51889	27232	57730	33118	64927	45536	47982	37380	40299	24749	19501	26798	29031	22650	32342	28962	38513	16557	24549	29775	41008	29352	56080
Pantetheine	6798	10476	7546	23508	8609	9881	6047	10732	10608	8034	7893	8521	16507	14928	25683	18016	13934	20435	19842	10460	10793	21671	49748	26562	6502	14145	16998	12292	14295	15766	8421	12146	11062	10474	16674	4766	17283	26908	9631	7709	13122	3267	9317	12219	17408	13916	3487	8579	20121	15378	15594	15462	17261	8656	7766	17812	9040	36812	17660	16635	29630	15922	19953	30100	13654	13855	19004	20996	16678	14321	12135	8520	13873	12542	11864	9954	12894	29689	13538	17269	13176	11081	9538	10448	4493	34003	5870	10947	6855	7444	4940	6280	5705	5429	2398	7374	19008	2785	16308	7687	15393	4429	9721	7676	8106	8268	17553	16875	18884	25193	18508	18446	25934	28693	39446	70690	16442	19339	25520	26678	42759	21077	35968	20799	15397	22810	13333	17439
5-Hydroxyindoleacetate	8050	11184	13629	8771	13224	12039	5088	15157	17158	12703	13439	9037	17389	16965	12716	17900	14480	14570	18086	17461	14866	7293	6785	15194	13397	8681	19304	20518	19992	20711	19954	19873	14044	13771	21895	7294	14610	14721	6349	14085	9902	12902	13929	11933	14689	15152	8215	5634	29537	28567	34667	26922	28675	29488	28373	40792	34674	36785	30249	25391	30616	32866	38574	31827	2134	3490	2476	2999	7103	1600	3554	10931	0	2408	4562	3382	6197	2621	3412	2697	1481	2194	4745	2044	1853	3085	4228	1142	5841	4374	4087	4553	3957	5373	2045	5746	2779	2534	4555	2210	1838	0	3536	5912	2112	2900	5388	3197	2471	2055	5229	1721	1407	1393	4248	2293	1686	4133	5500	2077	4472	4827	4367	5184	3474	2067	3500	1740
3-Methyleneoxindole	32622	74435	52133	66710	86089	76645	50469	87997	92344	65858	68383	69737	87215	87022	82978	73268	101086	98123	90118	68935	77036	93952	92402	116247	78547	66495	96885	103662	96841	83886	82017	71970	61986	64096	120704	54876	93361	95139	34929	59078	95763	44322	93430	58375	109865	72993	31588	62932	124476	129722	168788	173235	170431	192165	106298	193144	90629	207361	136078	144564	171918	202380	175269	231507	46300	51225	73566	53211	58981	57130	69341	78658	30105	41936	35900	36940	46658	47174	49407	42338	50351	35130	40582	25551	34980	45309	33193	35678	54248	70470	48378	61896	53625	39279	55424	47798	32417	16515	48218	18129	47149	14957	36223	26511	43869	41200	37038	36041	43802	57861	35389	52764	42099	38321	33146	51096	13315	17597	46814	29138	44758	60657	49246	44459	51294	62815	46886	54279
Indole-3-acetaldehyde	2311	13266	6446	12281	12974	8183	8273	17898	9941	5876	9244	7189	9430	10342	11479	10612	18467	12354	13178	12243	14017	11142	15813	14492	11418	15129	10313	13038	14859	19911	13167	10734	14997	8719	19276	8684	13734	9608	8495	3684	21467	9582	18638	8984	14570	12423	2732	11218	22795	10132	25045	22680	29044	36445	17956	25602	12216	26286	20687	15966	23477	24128	29354	33491	10948	7535	6687	10827	11682	13244	8491	9055	2705	4428	3120	5814	8576	7656	4016	5813	7330	6842	8487	2887	8324	13497	6114	18112	7563	11716	9708	8980	8830	8116	11304	7244	4247	3779	10875	3447	4947	4441	10118	4894	4529	6722	4882	3218	6266	8133	4948	9692	4934	6851	6414	3471	4009	2515	7238	7285	4315	7528	9399	7210	6177	9085	9677	7341
Indole-3-acetate	146192	246342	189343	330384	219210	165481	354199	456973	248045	238190	244840	316141	353410	407576	360864	306662	663982	608991	502467	298140	388424	481965	567386	468600	359906	373751	513669	513206	455374	372064	335298	258631	296808	244532	444132	209058	387891	373102	145138	282830	342540	161904	454694	390333	492900	296362	126462	199832	559455	285826	460623	414030	434209	454685	387027	458791	330432	584012	416793	436068	632863	503455	620233	721387	174003	178748	248556	187738	153657	149521	178190	152748	306890	237477	253838	146437	218649	317033	137954	148904	256572	142562	149194	171094	229247	546042	175829	261487	305661	213451	265167	254233	212132	186636	204412	198412	197153	116589	188083	104111	178278	79568	127135	109729	154407	124491	155720	109398	206760	258040	217160	182925	145993	165386	199756	320525	130290	138109	305891	177405	294036	231895	299953	265915	239592	276917	208494	187192
Indolepyruvate	27267	34735	24182	35803	64163	64904	27513	66308	61055	54079	45866	55301	48944	42543	44171	43028	37290	49466	43916	53690	52459	26724	35178	56775	53435	45692	58105	41014	70472	40522	46993	67713	49370	37564	42810	49266	45780	43943	33985	36439	46513	55335	76383	31288	49930	59282	32938	46666	68994	92371	100093	150426	107263	115416	100062	113965	79515	73726	102578	111135	103443	105730	113342	114317	37743	71338	38481	40453	69250	60118	61803	58739	17472	16793	22539	14159	22336	16514	22384	25928	20648	23958	31102	27394	21377	20576	24358	18808	28771	67424	67684	59156	59537	34081	55399	47204	20821	24499	27284	25176	27380	18910	23524	28728	29757	40866	32722	35580	38307	52026	31327	33127	28540	45446	18683	26413	17485	19148	19473	25540	23305	34453	30142	17189	37481	28198	28798	51856
Anthranilate	14224	21555	29501	18673	29055	37195	29650	34570	36016	34732	22057	35760	32853	26775	36973	41339	29270	29523	34459	27526	18095	28795	41006	36177	19806	38016	21185	46133	28575	19335	23419	31448	36541	26668	36528	14176	22591	13473	14718	21935	23894	18703	34125	22135	29240	26635	11832	26543	63884	65919	73036	64733	80061	88335	65290	61662	51925	76582	78667	76574	86685	89355	87276	91483	33105	37019	43087	46690	44546	46822	36289	42734	33463	17652	24681	22515	36633	24928	16970	21941	25909	19944	27323	26406	27191	37716	16035	19031	38065	33719	35643	46512	26358	31790	28940	29818	29785	15552	20723	20826	11468	11195	17008	21936	35064	35878	28306	26541	33591	33487	25912	39018	23910	22996	20712	47490	20182	39407	22597	34924	51869	35634	53276	44201	43713	43101	26254	40860
Picolinic acid	40799	122640	109709	106076	136489	126975	100599	111898	113046	142429	107827	133609	125716	165910	138704	139080	187930	142175	147793	165787	125483	137284	130459	161893	113916	104734	136373	145685	153613	156705	141555	106496	134247	103152	136228	89002	124399	134261	64166	125957	125567	66984	157315	99519	126472	107667	56106	70920	164156	131822	170029	190807	166343	248607	175730	225316	126554	219107	214929	224025	236550	203870	274474	300890	55978	41502	57238	65195	63408	69929	53157	77307	38782	32894	36579	27941	28366	47312	30543	24152	41066	45054	37407	30495	28112	47036	27885	37490	77360	55230	45922	52191	54390	49252	43589	72242	48215	24558	11334	15916	45167	26365	30326	25745	35095	38685	58278	31863	61992	53064	30068	34757	13625	66826	69125	67525	46176	46750	56803	46888	70468	64606	83039	86653	69108	75753	63101	62414
g-Oxalo-crotonate	24715	0	17663	16042	26117	28816	0	49966	101738	41682	25337	30282	25865	10284	24386	15293	14029	1926	9141	14060	32307	7546	0	31766	0	8715	0	6997	0	0	23138	15375	0	29174	35411	49091	18066	28586	27669	17173	3351	32539	26446	40800	23834	26638	43295	59810	8174	6614	36227	23374	19604	0	0	6959	29235	13289	13827	17318	1214	18838	25597	31322	69169	90875	59529	88423	120330	80450	66361	49230	33697	135311	111788	143622	78561	59405	90291	75218	75422	170565	161676	66115	64087	48459	177607	138551	53209	91601	97584	98840	80373	46958	82960	39524	46718	119692	124209	75058	127897	70451	102966	73882	105045	137684	68598	111610	64664	95832	60259	96076	134908	89662	56929	32684	39790	35670	52479	31929	52232	67993	36143	47630	50240	47237	38009	115845
2-Aminomuconate	122895	164889	131818	97476	220755	252487	87529	152873	318222	193274	266263	199589	194125	150095	107001	169597	157731	154494	128908	204998	207127	78104	106640	150944	185271	142477	186182	189104	197008	208613	218776	263030	149026	170708	208943	173910	131997	109795	131926	142468	256817	183088	295611	148866	139096	167803	142838	163189	152797	143550	270141	336918	249614	318159	227245	334247	225764	267337	233142	339997	198499	406136	179502	211229	107632	127293	73814	107809	190420	116888	181957	182387	27942	55759	59296	66225	52229	28011	49465	73294	72915	107994	98483	55371	47388	28367	82708	65421	129164	125634	142337	211338	186293	148818	180579	152898	64647	92837	85396	66257	69713	39848	88495	85139	84555	127623	101242	99585	113857	120089	102843	91765	95610	65038	60502	55771	44669	52187	44242	47101	55031	109224	51417	78522	93208	99595	91916	152107
2-Oxoadipate	10734	25382	19222	24489	18762	18805	34586	40955	26340	12633	23950	22612	30078	39519	28871	34021	63458	46337	47651	37048	29271	53267	58980	39234	33254	30844	44907	43356	35691	30123	31882	25549	25094	23507	45214	16689	37183	34867	12625	27571	38129	16187	40147	26054	40042	23409	11327	17141	53317	24344	44640	38282	35513	52040	30750	38623	26490	56211	43096	41081	62267	47135	63593	63665	10665	18235	16447	22047	15002	18469	21110	12839	26309	19860	22307	8793	18759	31267	12710	13496	22686	4604	14223	16011	19656	53214	22842	23229	21956	20852	14670	27712	20652	10852	18697	20824	24350	8967	18170	8899	13618	8825	15158	11116	13574	10834	7287	8173	20690	28053	23709	14471	12183	13727	20006	17453	12509	10669	29132	15651	25960	20609	31250	17080	19005	31555	15256	13241
Sphingosine	2240966	4763151	4383246	3966797	5520749	5639708	3995327	4486711	6472303	5902531	5945575	5570273	6609270	5763248	5230071	5234878	5638362	5287289	6419412	6340557	6221074	5637522	4633256	5814426	5948157	6660702	6188124	6682065	6548420	6424695	6852633	7994216	4281619	4808405	4535592	4297576	4388934	4827808	2923299	4646103	5464704	4426747	6200252	3849134	5241066	5315199	3690290	4024521	6071973	7010364	8118869	7740620	5137950	7460780	6633636	7277524	5352898	7445468	6893827	6925502	7166202	8028854	6837438	6472756	4398504	2986893	3973310	4774540	5269665	4630560	3015134	5053711	1954253	3752015	3223184	3554805	3313376	2457384	4321538	2009205	2626545	3748827	4211524	2980432	3376260	1215278	4532545	3173085	4446841	3044476	3589147	4131487	3308749	4586331	3829855	4447514	4087477	3220779	4459384	4210133	5378462	4183535	2950217	4828453	4436889	4844031	4739636	4108980	5756483	5975155	5062961	4875692	4905226	5237068	4577738	3212002	2926788	4017367	4005797	4230782	3509697	5078421	3356121	3722660	3539213	3350289	3458668	5248107
Sphingosine 1-phosphate	11594	28940	19697	12640	30870	31635	17557	23458	31811	33215	26510	28515	34109	34680	33258	20532	31315	43921	45290	34278	20648	34493	30867	32023	55436	40073	48901	76059	65822	55813	61527	45866	46509	40655	59007	28362	63170	54649	18302	47320	36179	13347	35486	18540	26879	20126	9080	7563	37403	27067	52300	67109	39084	52894	37543	72890	26991	80742	58160	50470	56317	60052	44985	60630	19029	8359	22150	19112	20483	23710	21484	23515	18568	21656	16235	6102	22945	12989	16828	9965	14829	15778	20434	10164	14926	10188	15733	20280	19396	23660	15285	19372	19934	16926	24405	22570	16174	14777	24600	10527	22810	15131	16530	21816	16528	12429	18650	14167	25171	22461	18331	26164	38582	41706	44941	37954	6902	33875	34322	20973	24123	51962	43098	42245	31602	44252	22796	41162
Acetylcholine	246623	584437	522773	637385	707677	720140	469789	711276	723633	730198	560058	666454	704658	711686	636862	707714	673587	633277	730323	601127	618317	647661	611711	782325	648515	652990	732195	810506	799587	724836	699328	730294	706753	602943	771889	480626	589774	704958	363020	606624	671450	506617	747285	502571	675409	685055	377253	466258	640952	714436	1140365	1140091	864535	1231248	892537	1266147	862231	906319	908128	1141477	1178957	1158423	1030640	1205282	495498	451272	587040	582616	532109	514978	652903	631589	409772	425797	430893	363646	442503	470281	407036	439979	441351	319143	387352	360521	408346	464868	345627	384746	626317	584612	531497	611379	535829	493996	556055	570395	380987	266892	335570	226361	372697	249847	296992	297146	422112	401841	415349	344855	430735	426063	412243	410281	412016	478770	558259	599340	505732	437931	565712	506095	692783	766088	720037	598986	658178	799872	650427	601695
Choline	8685843	17159212	15193013	11303180	17684986	17590488	13131931	18416282	25937494	16275316	19407752	17440354	19007170	19058994	17378554	16679999	19339432	17668576	17507640	17040742	16052664	15714688	15895277	18466784	14220952	14215468	14253596	17036702	12776484	11109773	13623169	13011592	11158431	11756004	12582392	10705889	10839228	12208936	8526626	11340395	20419386	15452141	21422088	14609552	21294390	19167686	15870891	17835298	19152646	23963002	29135578	28452838	29390736	31513962	23030858	35103628	32570112	31881040	31717302	37205324	28196834	33638468	27566728	33063256	12452577	11389741	10606735	12315771	15482389	12176817	17508510	17203950	5998960	6081354	6635026	6865654	8443819	7396524	7504682	10121443	8335967	7316986	8444429	7545805	7524682	7054624	7460523	6394234	12533483	12976711	8718911	12693413	11194196	9188677	11288019	13429465	5480212	6227785	8681425	6466595	7739556	6085675	7381250	7440284	7464508	8983993	8188100	8775869	10520638	12493525	8903695	8612207	8483089	7288648	8035213	5416271	4729393	6497358	6965302	6552643	7621388	8644829	7193507	8197469	9549559	11023009	13447488	10151569
L-Carnitine	3401309	6385978	5673636	4923892	7852410	7298919	6151747	6680018	8775566	7264666	7763731	6251956	6948165	6614399	6080100	6642959	6603182	6057152	7097739	7038384	7299640	6070731	5396695	5916819	8120984	6826122	7407612	8064347	7234244	7218575	7447241	9185184	6350768	6323342	7135208	6441688	6555031	6489358	4503329	6371692	7862935	7166619	8320052	4555468	7051717	6914754	4959678	5137819	7696770	9145609	9940951	11382949	9585397	10274602	9593080	11708267	9833689	9290387	10577739	11253892	9363233	11041049	9413011	9246048	5078159	5302444	4898069	5615556	6206069	5491017	7796147	7148036	2920747	3075178	3371250	3329544	3471042	3447266	3332126	3785985	3915885	3848143	3909603	3547028	3856723	3119703	3902535	3644288	5549702	6162935	6572440	7178422	6386227	6441568	6439847	7103368	3185561	3105183	3990174	3341622	3910642	3144343	3378352	2962512	3646569	4582861	4831044	4676723	5063949	5407185	4265755	4664084	4608281	4224262	4101993	3582911	3429935	4644586	4456892	3883877	4401635	4568908	4143310	4618545	5453696	6037744	4513955	6148434
acetyl-carnitine (acyl-C2)	5172078	8962377	9530470	10756971	10225083	11633280	7571484	11534757	13792595	10427224	8930429	11383352	11903917	12362064	11023236	10467808	11285660	13155815	11235449	13201015	13060493	11493227	9542263	14753897	9929917	9717948	11155756	12080441	13848915	10389178	9168447	10436801	11604619	9513357	12345387	7867679	9725434	11742955	7382571	10194520	9007257	8673294	11354609	9470887	10208587	9060997	6681004	8616031	12266052	8310488	15964319	17294698	15563164	17449548	13068616	16155392	10665526	15018699	13358785	12419715	15229612	18813278	13833323	16619899	4432545	4497265	4862787	4911984	5206427	4232578	6384820	5862740	2384563	2963350	3259051	2752796	2996583	2808189	2882289	3335008	3287259	3143939	2650672	2723677	2912645	3076260	2599450	3424554	4782882	6208620	4279091	5073291	4662489	3460747	4484948	4556191	2900359	2412682	3401484	2087235	2944057	1523417	3052378	3171560	3014126	2951877	3481097	2924057	3492693	3855055	2937978	2974894	3008431	3805537	3010688	3680167	2240243	3301075	3293319	2884651	3974216	4689284	4367966	4351701	4280312	5110437	3814504	3597325
propionyl-carnitine (acyl-C3)	677925	1092565	1204220	1178500	1321844	1466807	900574	1247552	2103839	1282664	1214992	1235229	1308368	1389176	1244326	1315559	1677524	1356927	1421235	1617207	1757794	1454871	1071144	1632327	1330237	1317144	1592587	1556570	1798208	1433690	1551876	1662547	1365725	1504027	1460872	1347019	1268701	1361036	925500	1406711	1165496	1150293	1332969	995374	1293583	1224637	877336	1103405	1939477	1357996	2285770	2711744	2352813	2574389	2001782	2610740	1353068	2163140	2063613	1653501	1980069	2657900	1896038	2203581	1787216	1831649	1690822	1867049	2332685	2035513	2729158	2387392	735986	1036917	1155906	1005803	1036349	971693	1078136	1191528	1217236	1302901	1243174	1031139	1243787	1013749	1306735	1242304	1898774	2318792	2146689	2488980	2384553	1952524	2426691	2142141	1050195	923649	1204919	754469	1334950	769856	1016262	1166439	1159909	1263265	1426667	1213679	1641895	1689626	1164867	1164672	1955753	1890249	1485625	1684009	1455233	1505909	1626880	1458635	1913569	2087558	1832118	1981180	1942956	2785935	1907722	1997672
butanoyl-l-carnitine (acyl-C4)	32709	83955	94139	116888	102864	86424	79603	109969	116485	100033	92294	93691	135493	136141	129288	116269	163199	149647	132736	130058	113039	127447	140672	170492	123442	124070	126863	172266	130881	116617	95827	108657	123947	126542	152064	120237	133254	155980	78020	117471	106887	95584	126187	92879	131324	108518	86481	60861	202165	218702	268115	273969	284904	288698	308440	344779	237569	318463	304861	308693	304127	299568	377103	385887	39924	37811	56466	46199	56727	41482	51497	52878	60649	38201	40783	33169	39508	56565	36940	44429	46370	26591	35341	47449	44109	69666	33553	37712	56970	63268	61547	60329	55682	61110	62066	72466	38533	27207	39005	28516	38454	32619	30345	35226	40243	35787	40498	32451	36924	38719	40687	36087	36330	43094	46727	65799	37068	48668	44822	51503	71367	57536	94965	70145	78212	72020	54808	65699
acyl-C4-OH	26789	50789	52702	40876	50657	42665	40427	56173	85026	53647	70506	57243	84122	74179	62720	45919	116199	41664	85182	88368	83999	39636	33947	81651	75900	79248	76508	60161	86940	70015	72147	73198	63271	67515	58937	67718	52869	49885	40259	67045	69422	69535	93467	43020	102778	41222	40152	69805	61293	58682	89679	94303	99927	129151	118571	110477	116868	125766	84881	88397	108016	129588	92741	108920	18976	20636	27631	21737	25149	23879	37639	26727	5892	12089	9501	4705	9867	0	12874	25308	15590	26218	19424	24511	12924	5088	13804	0	30817	24906	33691	23062	22573	26241	17647	25399	15735	20291	18376	19836	17539	7462	18098	20490	20109	20749	18719	11248	27065	29315	24407	24983	16663	14909	15490	8993	8328	16733	15402	10289	25221	43417	19100	28254	40180	19159	28130	22297
acyl-C4-DC	33820	72927	65185	56838	102452	63855	54033	84968	98113	98503	85584	78178	100333	85851	72242	72158	56326	45691	74304	80618	62775	41337	21632	80451	61836	74422	80680	73233	88120	73330	63652	93763	50190	58016	39532	44464	39135	57138	24810	34352	59509	46057	81239	54828	69521	58457	50138	57931	69934	92255	86452	106614	91774	86309	88104	112208	79196	90893	71767	113779	115417	120392	110298	86917	50494	56904	34562	62116	82408	55589	74214	71073	9240	28525	31810	34946	20730	0	31244	30321	22795	60607	50977	26203	26503	15158	40582	35984	46851	43840	42360	51847	52341	56732	56991	53322	25671	28246	42432	32998	36728	29332	26418	44869	35104	43204	44391	46396	48421	43343	43454	26085	51573	39982	27934	13278	29505	34989	21504	19506	20081	49393	15353	31056	39801	41150	39479	67290
acyl-C5:1	20881	51259	50739	58125	55537	54036	61475	69179	59968	54164	44863	54739	80481	74317	69631	64009	78553	66604	67237	62899	63259	85383	93629	89078	63852	69028	64937	79365	82684	71867	57519	67687	62059	55313	81714	58034	62936	78628	39738	52240	55315	49053	66916	41083	71957	60871	39480	36123	65660	56153	73296	65885	76086	68140	76638	77310	71922	108513	85680	90583	75658	93934	83486	96358	30199	20158	30129	30288	30059	31089	32020	35395	16164	19406	11409	18787	17554	23120	20340	17554	23295	16322	15531	19129	21863	29342	14348	23782	24984	36985	25139	28647	28482	30783	19040	35095	17730	13989	21522	16464	22730	18322	18446	16098	22108	22690	19003	21593	20330	28517	18586	26282	27678	24321	28738	32871	25596	37232	30163	25881	53268	45702	45624	47710	45575	50421	33299	38015
acyl-C5-OH	64023	116966	113241	113008	110980	123542	93662	126401	152258	138228	104926	111082	145515	128999	134234	103877	119943	100471	125161	158089	119172	116154	67966	115255	137371	117565	136214	137887	150652	121827	123394	164310	127334	118108	130654	133019	102339	122930	80197	106853	173216	126289	109283	93120	122294	118742	100515	133569	77980	115429	160262	124756	168117	194205	138055	198558	166123	205381	198043	136986	162801	203384	152362	177109	96712	84604	85173	94398	111499	69367	115479	109329	27273	49118	46931	50586	44971	33203	54203	62177	63387	58115	61486	49932	60030	26708	51658	59561	82954	109509	102094	134182	97382	101164	128574	106327	52553	44744	68931	50896	70527	40027	53686	84685	50841	86324	88683	68499	88492	104582	71529	59642	83667	83334	71516	55616	50823	58676	59447	67223	64234	106610	78271	72195	122393	112408	98587	101037
O-tetradecanoyl-L-carnitine (acyl-C14)	81418	141823	162000	146760	187617	190088	94533	213507	320683	292794	268052	195193	241808	218013	254888	333356	277368	219446	279610	326843	347358	231376	205832	272584	162807	146785	159344	183050	125713	172795	229660	174854	78093	73844	70814	65528	102850	88333	75705	88509	214349	164097	173660	1029754	422457	403776	236928	357678	219742	202611	299980	317007	339090	475945	175036	391061	265509	346013	470406	514484	246173	283708	318191	421676	225127	248891	195317	277758	388727	245153	313155	368024	116908	127169	180890	143566	142445	152674	178951	266514	229908	261383	195667	194766	161904	177400	183822	163299	300502	295569	193610	280382	235960	155257	140837	228435	143472	193253	174130	168998	161368	114940	157715	137490	257130	350914	365351	322839	268901	273450	202822	205212	167828	137261	108656	95265	83879	100826	121228	121560	182763	206747	137743	163278	170238	179912	180581	217628
L-Palmitoylcarnitine (acyl-C16)	117076	224570	178663	167319	277744	272340	134451	279315	703047	407815	427966	362220	415593	300816	364458	478251	380803	286728	327844	326230	501774	370195	261304	403543	189430	160344	239371	189043	202380	262612	424960	242147	166812	121339	143782	103908	197311	163861	96353	141361	404048	143200	335641	4828137	706713	578924	299492	674239	292671	275497	504587	572118	443368	699492	236789	606579	371491	620450	632378	742892	348780	536866	404838	704322	524896	758187	517209	754372	868937	676706	1025946	1174060	281225	256952	393267	382616	371265	331098	468896	573847	429617	403961	399352	301728	351545	354911	434665	363894	737946	870841	674235	680030	677127	430335	379158	635470	457640	423308	382271	319904	435077	198646	326932	363373	597026	596754	618009	521264	533088	638340	467913	443983	356454	295041	268606	228005	104197	189444	270989	361074	431789	550470	395286	468506	471096	539005	422752	594363
Hexadecenoyl-carnitine (acyl-C16:1)	64094	124706	100391	106421	150016	124758	88686	165402	152448	189065	191559	171513	173079	172471	147053	195492	179282	143143	176339	185156	189572	150835	105664	192984	88997	124190	104432	143161	120949	133982	85153	109607	61695	71531	90338	57744	75251	93208	67092	74268	130370	84405	150338	97680	244126	188791	104950	194423	90423	90699	163723	173900	160997	254899	113655	206569	146036	150807	153827	228318	105403	137114	167183	243500	157561	218006	157926	209239	345759	193739	253500	318751	78375	77102	97718	74837	62578	90916	106736	157628	112448	112542	80586	90552	88343	112583	94296	90441	242659	212223	188133	209389	225249	142565	160852	307111	90629	100429	109747	82527	119784	70557	115195	88582	135143	144944	147679	115600	108856	157903	110883	123625	119189	112101	80817	82958	59323	76887	96789	104486	135057	170805	128954	163258	134712	172646	146369	173588
Octadecanoyl-L-carnitine (acyl-C18)	126285	146663	59220	48813	107701	65315	39391	61495	115150	53644	223918	74998	52057	29506	92494	54388	239017	74107	104960	74434	297665	66395	54500	115425	135497	151009	762346	51479	32326	129887	62156	78293	29949	53141	50093	41216	57905	37910	33535	1308351	59517	27849	40135	38572524	77455	32778	16629	52221	31850	190759	41275	79579	2297875	56680	29839	53794	44505	57580	102155	50997	59046	62779	34186	96472	81658	79046	224103	65368	90089	88378	207390	90021	90091	73336	47233	45404	73333	51790	70341	34862	66766	51071	71891	49345	328893	759228	54656	74057	59422	111262	37768	52708	88082	29933	108942	32207	649061	49088	108867	59710	181701	72983	99480	103946	66502	97969	83867	45846	95234	88879	69377	118670	71960	88412	210745	65861	52468	131337	46858	42392	56414	242723	81071	75485	70717	79741	76356	178732
O-octadecenoyl-L-carnitine (acyl-C18:1)	64874	154692	108512	106098	192940	188428	104256	212550	271987	225468	268986	253747	247155	231399	218029	202660	222824	182934	190542	184085	237154	183816	154967	259563	116098	113426	134740	204522	154634	183840	98920	97111	73840	78743	88955	68088	101277	131779	57700	78427	182179	87275	223882	1580786	311819	292975	142705	308671	113974	167035	327354	359468	262539	441932	213938	322081	290711	218778	217660	393984	207055	382272	270641	453011	268320	430663	282815	450456	591294	389990	502633	572067	78472	141407	224662	132923	163263	148808	190171	206289	220851	207010	195808	128074	125283	178196	175654	206497	384878	474921	314529	440533	442456	207505	249743	423680	138068	129931	214646	129362	208778	107485	162272	190396	195788	256912	289644	211258	260083	325907	188241	262785	276638	229214	225005	179559	83700	160719	220518	167920	197466	383788	299690	359572	317278	359635	271913	420678
Octanoic acid (caprylate)	483023	589067	772790	175264	641004	1059621	289696	409118	1163100	378130	978135	714775	963159	1281610	920168	629073	436020	976912	648306	348796	743024	891419	446226	970829	791422	1238727	195526	311756	409965	541929	808337	841371	424270	520135	1176406	535868	753020	686276	550593	714874	825685	269451	749290	986641	997014	987652	40324	907282	730473	140509	951964	1052703	1434584	594374	149384	767757	159357	737751	874378	581193	427542	1280735	366429	577988	406265	454781	609149	531109	892371	751066	688504	949518	844025	575190	775164	222264	881939	786992	959015	684880	938835	311705	582130	329029	292539	546437	441361	521069	529261	856758	493793	699090	830146	462016	697226	416007	915860	453702	1031504	192916	1016252	471649	468734	1041880	536788	626989	262506	747214	959344	495137	676129	1254995	1128850	245543	507140	366426	146871	209109	255489	1047583	841473	937164	310134	390437	688788	932102	1067325	950250
Ranolazine	8715	9967	3186	9118	15113	5605	0	2608	7380452	8840303	10310166	12663143	11811725	12880940	12826339	10487523	15519788	17332614	15417169	11925896	13652587	14136980	18739434	17173382	13291143	17593112	13928489	15202652	16879394	11424096	7565504	10158486	12775069	12365667	18028120	10645024	11767955	14378127	7214067	13025531	10328633	9566443	12330379	9885911	11465063	9304077	8961214	7493402	19326	22788	11301	11078	7352	10306	0	4805	20630430	23184398	18213944	17863356	28756352	25326312	27611490	25393730	19950	13045	6306	7795	7823	12424	9038	12928	19919224	22284550	15472816	14231737	17563474	21212014	14451744	12451768	16618517	16336952	15491964	18185536	19965146	23557814	21522106	20666628	14321095	16698688	23897626	18832170	17444094	23746722	21775718	20187896	22651408	18714030	18797560	13234872	19896816	18738586	17564020	22297712	22716070	18866984	17478036	16248252	14761185	19408614	24709130	26374606	5214	10667	8561	12669	7855	0	17369	16604	48106564	44836756	47425780	39494132	42588060	39094700	36112704	36829856
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID	m/z	r.t. (min)
L-alanine	C00041	90.0550	0.6100
L-arginine	C00062	175.1191	0.5840
L-asparagine	C00152	133.0602	0.6130
L-glutamate	C00025	148.0605	0.6110
L-glutamine	C00064	147.0763	0.6070
L-lysine	C00047	147.1131	0.5560
L-methionine	C00073	150.0585	0.6330
L-tryptophan	C00078	205.0972	1.7000
L-tyrosine	C00082	182.0814	0.8070
AMP	C00020	348.070312	0.628
dAMP	C00360	332.070251	0.628
Guanine	C00242	152.054672	0.794
Hypoxanthine	C00262	137.045761	0.65
Xanthine	C00385	153.03923	0.545
5-6-Dihydrothymine	C00906	129.066208	0.617
Pyridoxal	C00250	168.06572	0.63
Pyridoxamine 5'-phosphate	C00647	249.060913	1.699
Nicotinamide	C00153	123.055542	0.695
D-Ribose	C00121	151.061737	0.642
D-Glucono-1-5-lactone 6-phosphate	C01236	259.021179	0.69
5-Oxoproline	C01879	130.049988	0.618
Cys-Gly	C01419	179.048691	0.785
gamma-L-Glutamyl-L-cysteine	C00669	251.070007	0.788
gamma-L-Glutamyl-D-alanine	C03738	219.097733	0.628
Folate	C00504	442.147644	1.69
5-10-Methenyltetrahydrofolate	C00445	457.173737	1.92
Putrescine	C00134	89.107445	0.573
Spermidine	C00315	146.165298	0.582
Spermine	C00750	203.222778	0.584
Phosphocreatine	C02305	212.043015	0.633
Creatine	C00300	132.076874	0.619
Creatinine	C00791	114.066391	0.62
N-Acetyl-L-citrulline	C15532	218.113358	0.613
N-Acetylornithine	C00437	175.107513	0.628
Pantetheine	C00831	279.136963	1.708
5-Hydroxyindoleacetate	C05635	192.068085	1.727
3-Methyleneoxindole	C02796	146.060226	1.701
Indole-3-acetaldehyde	C00637	160.076111	1.709
Indole-3-acetate	C00954	176.070435	1.914
Indolepyruvate	C00331	204.062958	0.627
Anthranilate	C00108	138.05365	0.636
Picolinic acid	C10164	124.040688	0.544
g-Oxalo-crotonate	C03453	159.027618	0.63
2-Aminomuconate	C02220	158.044876	0.632
2-Oxoadipate	C00322	161.046173	1.914
Sphingosine	C00319	300.289368	2.021
Sphingosine 1-phosphate	C06124	380.256134	2.105
Acetylcholine	C01996	146.117386	0.623
Choline	C00114	104.107353	0.611
L-Carnitine	C00318	162.112625	0.615
acetyl-carnitine (acyl-C2)	C02571	204.123032	0.629
propionyl-carnitine (acyl-C3)	C03017	218.138672	0.629
butanoyl-l-carnitine (acyl-C4)	C02862	232.154327	1.675
acyl-C4-OH	HMDB13127	248.148987	0.629
acyl-C4-DC	HMDB13133	262.128876	0.628
acyl-C5:1	HMDB02366	244.154373	1.716
acyl-C5-OH	ac107	262.164551	0.629
O-tetradecanoyl-L-carnitine (acyl-C14)	HMDB05066	372.311432	2.03
L-Palmitoylcarnitine (acyl-C16)	C02990	400.342743	2.124
Hexadecenoyl-carnitine (acyl-C16:1)	HMDB06317	398.327759	2.049
Octadecanoyl-L-carnitine (acyl-C18)	HMDB00848	428.373993	2.162
O-octadecenoyl-L-carnitine (acyl-C18:1)	HMDB06351	426.358612	2.14
Octanoic acid (caprylate)	C06423	145.122421	1.874
Ranolazine	D05700	428.254639	1.794
METABOLITES_END
#END