ACCESSION: MSBNK-HBM4EU-HB003706
RECORD_TITLE: Mycophenolic Acid; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0pb9-0095000000-4662df0101836cca6bb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0498 H9O4+ 1 73.0495 3.95
  73.101 C5H13+ 1 73.1012 -2.5
  159.0434 C10H7O2+ 1 159.0441 -4.15
  195.0653 C10H11O4+ 1 195.0652 0.64
  207.0652 C11H11O4+ 1 207.0652 0.19
  223.0597 C11H11O5+ 1 223.0601 -1.96
  259.0971 C15H15O4+ 1 259.0965 2.4
  261.112 C15H17O4+ 1 261.1121 -0.4
  275.1277 C16H19O4+ 1 275.1278 -0.35
  285.1122 C17H17O4+ 1 285.1121 0.1
  303.1225 C17H19O5+ 1 303.1227 -0.5
  321.1331 C17H21O6+ 1 321.1333 -0.49
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  73.0498 2514 2
  73.101 1764.5 2
  159.0434 3914.4 4
  195.0653 46992.4 54
  207.0652 855880.6 999
  223.0597 11313 13
  259.0971 2472.6 2
  261.112 2282.4 2
  275.1277 351492.9 410
  285.1122 46096.1 53
  303.1225 578941.8 675
  321.1331 145351.8 169
//