ACCESSION: MSBNK-HBM4EU-HB003708
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: (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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 19.426 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$SPLASH: splash10-0a4i-0190000000-0b0cefefa49e4de6cba6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0494 H9O4+ 1 73.0495 -1.38
  81.0697 C6H9+ 1 81.0699 -2.79
  109.0652 C7H9O+ 1 109.0648 3.61
  159.0441 C10H7O2+ 1 159.0441 -0.03
  161.0592 C10H9O2+ 1 161.0597 -3.21
  175.0758 C11H11O2+ 1 175.0754 2.66
  177.0547 C10H9O3+ 1 177.0546 0.28
  179.0706 C10H11O3+ 1 179.0703 1.82
  195.0654 C10H11O4+ 1 195.0652 1.27
  207.0653 C11H11O4+ 1 207.0652 0.56
  215.1072 C14H15O2+ 1 215.1067 2.75
  219.0641 C12H11O4+ 1 219.0652 -4.75
  221.0805 C12H13O4+ 1 221.0808 -1.33
  223.0611 C11H11O5+ 1 223.0601 4.47
  259.0962 C15H15O4+ 1 259.0965 -1.25
  261.1124 C15H17O4+ 1 261.1121 0.89
  275.1275 C16H19O4+ 1 275.1278 -1.02
  285.112 C17H17O4+ 1 285.1121 -0.43
  303.1222 C17H19O5+ 1 303.1227 -1.7
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  73.0494 3165.5 2
  81.0697 5527.3 4
  109.0652 3637.1 2
  159.0441 91231.1 68
  161.0592 3023.2 2
  175.0758 3010.3 2
  177.0547 30335.5 22
  179.0706 2484.5 1
  195.0654 49841.9 37
  207.0653 1321804.8 999
  215.1072 6904 5
  219.0641 3913.7 2
  221.0805 5295.2 4
  223.0611 8772.9 6
  259.0962 4337.9 3
  261.1124 6030 4
  275.1275 37400.4 28
  285.112 29260.5 22
  303.1222 9472.8 7
//