ACCESSION: MSBNK-Eawag-EA280862
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-0f6x-0930000000-500359a3fd82c686ff99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.05 C8H7O- 1 119.0502 -1.58
  133.0653 C9H9O- 1 133.0659 -4.27
  161.0604 C10H9O2- 1 161.0608 -2.69
  173.0605 C11H9O2- 1 173.0608 -1.81
  187.0763 C12H11O2- 1 187.0765 -0.66
  191.0347 C10H7O4- 1 191.035 -1.69
  201.0918 C13H13O2- 1 201.0921 -1.46
  203.035 C11H7O4- 1 203.035 -0.11
  205.0501 C11H9O4- 1 205.0506 -2.69
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  119.05 15687.7 129
  133.0653 19948.5 165
  161.0604 28683.5 237
  173.0605 55692.1 460
  187.0763 27950.1 231
  191.0347 120747.5 999
  191.0958 12182.51368 100
  201.0918 20102.3 166
  203.035 57046 471
  205.0501 46956.3 388
//