ACCESSION: MSBNK-BS-BS003004
RECORD_TITLE: 1,8,9-Anthracenetriol; LC-ESI-QTOF; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
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$FOCUSED_ION: PRECURSOR_M/Z 449.1028
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0000900000-9f3e2937c51d6775e3c5
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  224.0434 28 28
  242.9399 17 17
  449.1028 999 999
  450.1069 298 298
  451.1076 24 24
//