ACCESSION: MSBNK-Washington_State_Univ-BML01181
RECORD_TITLE: Chrysophanic acid; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.318

CH$NAME: Chrysophanic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.057909
CH$SMILES: CC1=CC(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O
CH$IUPAC: InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3
CH$LINK: CAS 481-74-3
CH$LINK: CHEMSPIDER 9793
CH$LINK: PUBCHEM CID:10208
CH$LINK: INCHIKEY LQGUBLBATBMXHT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6024832

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.711
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 225
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0506
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0490000000-c9aef7073169bd80cd2e
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  154.0348 32 75
  155.0525 33 77
  180.0554 31 72
  180.2998 62 145
  181.0642 114 266
  181.5387 26 61
  182.0351 36 84
  195.0429 23 54
  196.0496 23 54
  196.083 29 68
  207.0495 34 79
  210.0298 119 278
  224.0482 117 273
  225.0566 428 999
  225.0871 40 93
//