ACCESSION: MSBNK-BS-BS003009
RECORD_TITLE: 1,8,9-Anthracenetriol; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.07.26)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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$LINK: CAS 480-22-8
CH$LINK: COMPTOX DTXSID7026231
CH$LINK: INCHIKEY YUTJCNNFTOIOGT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10187

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
//