MassBank Record: BS003008



 1,8,9-Anthracenetriol; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003008
RECORD_TITLE: 1,8,9-Anthracenetriol; LC-ESI-QTOF; MS2; CE:50 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
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8444-1505.08 AC$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 448.0945 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0030900000-57af84ac9eda79ceeb92 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 224.0439 515 515 225.0496 387 387 226.0538 38 38 227.0313 90 90 228.0375 34 34 327.0652 36 36 329.0796 29 29 401.0840 27 27 403.0973 43 43 419.0878 42 42 420.0982 33 33 427.0615 32 32 429.0746 92 92 430.0814 95 95 431.0845 98 98 432.0987 265 265 433.0988 67 67 446.0765 73 73 447.0801 47 47 448.0945 999 999 449.1013 503 503 450.1072 72 72 //