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MassBank Record: BML01120

Chrysophanic acid; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01120
RECORD_TITLE: Chrysophanic acid; LC-ESI-QTOF; MS2; CE 10 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 1.324

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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 9.737
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 177
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0900000000-9ac1e0a42128dea2cf82
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  176.9872 1784 999
  177.0115 21 12
  177.0308 83 46
  177.0686 23 13
//

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