ACCESSION: MSBNK-HBM4EU-HB003707
RECORD_TITLE: Mycophenolic Acid; LC-ESI-ITFT; MS2; CE: 40%; 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: (E)-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$EXACT_MASS: 320.1260
CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)O
CH$IUPAC: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
CH$LINK: CAS 24280-93-1
CH$LINK: CHEBI 92545
CH$LINK: KEGG C20380
CH$LINK: PUBCHEM CID:446541
CH$LINK: INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N
CH$LINK: CHEMSPIDER 393865
CH$LINK: COMPTOX DTXSID4041070

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 19.426 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$FOCUSED_ION: BASE_PEAK 321.1337
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22637468.6123
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$SPLASH: splash10-0a4i-0090000000-9acb981412b75fc21aa4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.065 C7H9O+ 1 109.0648 1.65
  159.0441 C10H7O2+ 1 159.0441 0.26
  177.0545 C10H9O3+ 1 177.0546 -0.76
  195.0654 C10H11O4+ 1 195.0652 1.04
  207.0653 C11H11O4+ 1 207.0652 0.49
  215.1063 C14H15O2+ 1 215.1067 -1.65
  219.0659 C12H11O4+ 1 219.0652 3.19
  221.0814 C12H13O4+ 1 221.0808 2.47
  223.0604 C11H11O5+ 1 223.0601 1.18
  259.0965 C15H15O4+ 1 259.0965 0.17
  261.1114 C15H17O4+ 1 261.1121 -2.74
  275.1278 C16H19O4+ 1 275.1278 -0.02
  285.1121 C17H17O4+ 1 285.1121 -0.01
  303.1226 C17H19O5+ 1 303.1227 -0.29
  321.1336 C17H21O6+ 1 321.1333 0.93
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  109.065 3454 2
  159.0441 17121 13
  177.0545 7097.8 5
  195.0654 64516.8 50
  207.0653 1288322.5 999
  215.1063 2911.3 2
  219.0659 6223.8 4
  221.0814 2550.6 1
  223.0604 12181.6 9
  259.0965 5268 4
  261.1114 9304.9 7
  275.1278 147083 114
  285.1121 47730.7 37
  303.1226 83497.6 64
  321.1336 20996.1 16
//