ACCESSION: MSBNK-Eawag-EA280861
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0006-0950000000-37f2ee0320d2ec560b93
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  161.0609 C10H9O2- 1 161.0608 0.6
  173.061 C11H9O2- 1 173.0608 0.91
  179.0344 C9H7O4- 1 179.035 -3.48
  187.0764 C12H11O2- 1 187.0765 -0.44
  191.0349 C10H7O4- 1 191.035 -0.33
  192.0426 C10H8O4- 1 192.0428 -1.13
  201.0922 C13H13O2- 1 201.0921 0.28
  203.035 C11H7O4- 1 203.035 0.09
  205.0505 C11H9O4- 1 205.0506 -0.65
  245.0821 C14H13O4- 1 245.0819 0.64
  319.1188 C17H19O6- 1 319.1187 0.24
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  161.0609 31326.8 110
  173.061 42365.3 150
  179.0344 15689.6 55
  187.0764 36590.9 129
  191.0349 281997.2 999
  192.0426 43220.1 153
  201.0922 14740.9 52
  203.035 61921.7 219
  205.0505 132829.1 470
  245.0821 63466.9 224
  319.1188 11819.7 41
//