MassBank Record: BS003009



 1,8,9-Anthracenetriol; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003009
RECORD_TITLE: 1,8,9-Anthracenetriol; LC-ESI-QTOF; MS2; CE:40 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 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 AC$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$FOCUSED_ION: PRECURSOR_M/Z 449.102 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0020900000-2dbcc5b06309066d63b5 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 224.0430 307 307 225.0502 136 136 421.1082 21 21 429.0790 38 38 430.0848 37 37 431.0927 52 52 432.0995 97 97 433.1024 28 28 448.0947 403 403 449.1020 999 999 450.1077 277 277 451.1123 21 21 //

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