ACCESSION: MSBNK-HBM4EU-HB003209
RECORD_TITLE: Mycophenolic Acid; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-016r-0498000000-10a4ac3894263afb1eba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
148.053 C9H8O2- 1 148.053 0.36
179.0351 C9H7O4- 1 179.035 0.67
191.0351 C10H7O4- 1 191.035 0.48
192.0427 C10H8O4- 1 192.0428 -0.47
199.113 C14H15O- 1 199.1128 0.92
201.0558 C12H9O3- 1 201.0557 0.45
205.0506 C11H9O4- 1 205.0506 -0.33
207.0663 C11H11O4- 1 207.0663 0.04
215.1073 C14H15O2- 1 215.1078 -2.33
233.082 C13H13O4- 1 233.0819 0.22
242.0944 C15H14O3- 1 242.0948 -1.63
243.1026 C15H15O3- 1 243.1027 -0.23
245.0816 C14H13O4- 1 245.0819 -1.29
247.0966 C14H15O4- 1 247.0976 -4.04
257.1186 C16H17O3- 1 257.1183 1.02
269.0822 C16H13O4- 1 269.0819 0.94
275.1289 C16H19O4- 1 275.1289 0.06
285.078 C16H13O5- 1 285.0768 3.99
287.0924 C16H15O5- 1 287.0925 -0.28
301.109 C17H17O5- 1 301.1081 2.7
319.1186 C17H19O6- 1 319.1187 -0.34
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
148.053 40233.5 14
179.0351 391345.1 142
191.0351 758685.4 275
192.0427 287456.5 104
199.113 92702.5 33
201.0558 8255.3 3
205.0506 138948.1 50
207.0663 368548.6 133
215.1073 43751 15
233.082 50464.4 18
242.0944 11600.2 4
243.1026 247538 90
245.0816 54775.3 19
247.0966 8797 3
257.1186 7299.6 2
269.0822 53098.7 19
275.1289 1341881.8 487
285.078 9005.8 3
287.0924 564958.8 205
301.109 29132.3 10
319.1186 2747669 999
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