ACCESSION: MSBNK-Eawag-EA280803
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2808

CH$NAME: Mycophenolic acid
CH$NAME: (E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₀O₆
CH$EXACT_MASS: 320.1260
CH$SMILES: c12c(c(c(C\C=C(\CCC(O)=O)C)c(c1C)OC)O)C(=O)OC2
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$LINK: KEGG D05096
CH$LINK: PUBCHEM CID:4272
CH$LINK: INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N
CH$LINK: CHEMSPIDER 4122
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$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 321.1329
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0pb9-0093000000-19fd59af4878ea5f1a97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0701 C6H9+ 1 81.0699 3
  109.0652 C7H9O+ 1 109.0648 3.66
  159.0441 C10H7O2+ 1 159.0441 0.03
  195.0652 C10H11O4+ 1 195.0652 -0.08
  207.0652 C11H11O4+ 1 207.0652 0.22
  219.0649 C12H11O4+ 1 219.0652 -1.17
  223.0601 C11H11O5+ 1 223.0601 0.18
  259.0959 C15H15O4+ 1 259.0965 -2.41
  261.1115 C15H17O4+ 1 261.1121 -2.28
  275.1278 C16H19O4+ 1 275.1278 -0.09
  285.1122 C17H17O4+ 1 285.1121 0.33
  303.1228 C17H19O5+ 1 303.1227 0.4
  321.1335 C17H21O6+ 1 321.1333 0.76
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  81.0701 8268.1 2
  109.0652 7599.4 2
  159.0441 18822.7 5
  195.0652 158309.9 47
  207.0652 3305758.7 999
  219.0649 9114.1 2
  223.0601 40422.1 12
  259.0959 8612.1 2
  261.1115 25779 7
  275.1278 1199542.4 362
  285.1122 187815.4 56
  303.1228 1816465.8 548
  321.1335 232629.1 70
//