MassBank Record: BS003005



 1,8,9-Anthracenetriol; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003005
RECORD_TITLE: 1,8,9-Anthracenetriol; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (2014.07.26)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: 1,8,9-Anthracenetriol CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C14H10O3 CH$EXACT_MASS: 226.0630 CH$SMILES: C1(=C(C2=C(C3=C(C(=C(C(=C3[H])[H])[H])O[H])C(=C2C(=C1[H])O[H])O[H])[H])[H])[H] CH$IUPAC: InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H CH$LINK: INCHIKEY YUTJCNNFTOIOGT-UHFFFAOYSA-N CH$LINK: CAS 480-22-8 CH$LINK: COMPTOX DTXSID7026231
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8442-1505.08 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 819 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 449.1017 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0000900000-446b7a0f78daebb78c02 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 174.9512 14 14 224.0438 111 111 225.0477 30 30 431.0919 26 26 432.0993 14 14 448.0937 62 62 449.1017 999 999 450.1050 352 352 451.1061 23 23 //

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