ACCESSION: MSBNK-Eawag-EA280860
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0006-0971000000-68634f04b665bb0e68a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.0445 C8H7O2- 1 135.0452 -4.84
  173.0608 C11H9O2- 1 173.0608 -0.13
  179.035 C9H7O4- 1 179.035 0.32
  191.0348 C10H7O4- 1 191.035 -0.74
  192.0427 C10H8O4- 1 192.0428 -0.35
  199.1122 C14H15O- 1 199.1128 -2.96
  203.0348 C11H7O4- 1 203.035 -0.9
  205.0506 C11H9O4- 1 205.0506 -0.35
  207.066 C11H11O4- 1 207.0663 -1.27
  215.1074 C14H15O2- 1 215.1078 -1.83
  233.0813 C13H13O4- 1 233.0819 -2.54
  243.1023 C15H15O3- 1 243.1027 -1.51
  245.0815 C14H13O4- 1 245.0819 -1.56
  275.1286 C16H19O4- 1 275.1289 -1.06
  287.0922 C16H15O5- 1 287.0925 -1.1
  319.1188 C17H19O6- 1 319.1187 0.18
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  135.0445 12076.1 31
  173.0608 12438 32
  179.035 82820.1 214
  191.0348 386389.5 999
  192.0427 142071.4 367
  199.1122 33459.2 86
  203.0348 31876.3 82
  205.0506 142227.3 367
  207.066 64003.3 165
  215.1074 31124.3 80
  233.0813 27437.1 70
  243.1023 27170.1 70
  245.0815 74790.6 193
  275.1286 98063.7 253
  287.0922 76369 197
  319.1188 127039.6 328
//