ACCESSION: MSBNK-Eawag-EA280864
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-002r-0590000000-fe2f27357ba775714c5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.0457 C8H7O2- 1 135.0452 3.75
  179.0349 C9H7O4- 1 179.035 -0.57
  191.0349 C10H7O4- 1 191.035 -0.48
  192.0426 C10H8O4- 1 192.0428 -1.18
  199.1127 C14H15O- 1 199.1128 -0.9
  207.0656 C11H11O4- 1 207.0663 -3.2
  215.1084 C14H15O2- 1 215.1078 2.96
  225.0921 C15H13O2- 1 225.0921 0.16
  228.0785 C14H12O3- 1 228.0792 -3.17
  229.0512 C13H9O4- 1 229.0506 2.52
  233.0813 C13H13O4- 1 233.0819 -2.63
  243.0666 C14H11O4- 1 243.0663 1.31
  243.1025 C15H15O3- 1 243.1027 -0.81
  245.082 C14H13O4- 1 245.0819 0.11
  259.0978 C15H15O4- 1 259.0976 0.68
  269.0817 C16H13O4- 1 269.0819 -0.75
  275.1287 C16H19O4- 1 275.1289 -0.52
  285.077 C16H13O5- 1 285.0768 0.5
  287.0924 C16H15O5- 1 287.0925 -0.48
  301.108 C17H17O5- 1 301.1081 -0.49
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  135.0457 17128.7 2
  179.0349 3163589.6 467
  191.0349 2519458 372
  192.0426 54062.5 7
  199.1127 66524.8 9
  207.0656 30314.4 4
  215.1084 8167.8 1
  225.0921 13243.7 1
  228.0785 9360.6 1
  229.0512 7043.4 1
  233.0813 46865.1 6
  243.0666 44910.8 6
  243.1025 453889.1 67
  245.082 38779 5
  259.0978 16461 2
  269.0817 288017.6 42
  275.1287 2694318 398
  285.077 59747.2 8
  287.0924 6761442.9 999
  301.108 43944.4 6
//