ACCESSION: MSBNK-Eawag-EA280854
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 45%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 9.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 319.1183
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1187
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$SPLASH: splash10-0006-0972000000-12d0e80f109d1fa6eb11
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.0446 C8H7O2- 1 135.0452 -4.39
  179.0348 C9H7O4- 1 179.035 -1.02
  191.035 C10H7O4- 1 191.035 -0.01
  192.0426 C10H8O4- 1 192.0428 -0.87
  199.1132 C14H15O- 1 199.1128 1.86
  203.0341 C11H7O4- 1 203.035 -4.35
  205.0506 C11H9O4- 1 205.0506 -0.01
  207.0657 C11H11O4- 1 207.0663 -3.01
  215.108 C14H15O2- 1 215.1078 1.01
  245.0817 C14H13O4- 1 245.0819 -0.91
  275.1286 C16H19O4- 1 275.1289 -1.06
  287.0922 C16H15O5- 1 287.0925 -1.17
  319.1191 C17H19O6- 1 319.1187 1.09
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  135.0446 21924.8 40
  179.0348 140545.5 259
  191.035 541387.5 999
  192.0426 175445.2 323
  199.1132 33641.8 62
  203.0341 40308.6 74
  205.0506 255265.2 471
  207.0657 81161.5 149
  215.108 50874.3 93
  245.0817 94834.3 174
  275.1286 121385.3 223
  287.0922 68165.6 125
  319.1191 225555.7 416
//