ACCESSION: MSBNK-HBM4EU-HB003208
RECORD_TITLE: Mycophenolic Acid; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 74
CH$NAME: Mycophenolic Acid
CH$NAME: 6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid
CH$NAME: 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H20O6
CH$EXACT_MASS: 320.12599
CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)O)O
CH$IUPAC: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)
CH$LINK: CAS
24280-93-1
CH$LINK: PUBCHEM
CID:4272
CH$LINK: INCHIKEY
HPNSFSBZBAHARI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4122
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.389 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 319.1191
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1187
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25437503.6377
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0
PK$SPLASH: splash10-014i-0149000000-0d4f4d4265729779ee69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
148.0536 C9H8O2- 1 148.053 4.17
179.0352 C9H7O4- 1 179.035 1.43
191.0352 C10H7O4- 1 191.035 1.28
192.0429 C10H8O4- 1 192.0428 0.48
199.1134 C14H15O- 1 199.1128 2.76
201.0552 C12H9O3- 1 201.0557 -2.66
205.0506 C11H9O4- 1 205.0506 -0.18
207.0664 C11H11O4- 1 207.0663 0.78
215.1072 C14H15O2- 1 215.1078 -2.69
233.0817 C13H13O4- 1 233.0819 -0.96
242.0958 C15H14O3- 1 242.0948 4.11
243.1028 C15H15O3- 1 243.1027 0.59
245.0824 C14H13O4- 1 245.0819 1.82
247.0972 C14H15O4- 1 247.0976 -1.57
257.1183 C16H17O3- 1 257.1183 0.07
269.0832 C16H13O4- 1 269.0819 4.69
275.1291 C16H19O4- 1 275.1289 0.73
285.0778 C16H13O5- 1 285.0768 3.24
287.0926 C16H15O5- 1 287.0925 0.47
301.1085 C17H17O5- 1 301.1081 1.28
319.1188 C17H19O6- 1 319.1187 0.43
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
148.0536 7399.1 1
179.0352 167958.9 37
191.0352 250179.7 56
192.0429 86674.2 19
199.1134 44177.2 9
201.0552 6672.4 1
205.0506 27741.1 6
207.0664 211224.4 47
215.1072 15261 3
233.0817 18441.3 4
242.0958 13665.9 3
243.1028 213183.2 48
245.0824 16242.2 3
247.0972 5681 1
257.1183 5593.4 1
269.0832 23764 5
275.1291 1343211.4 303
285.0778 5145.9 1
287.0926 411394.3 92
301.1085 32531.4 7
319.1188 4421273 999
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