ACCESSION: MSBNK-BS-BS003277
RECORD_TITLE: Tricetin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.18)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Tricetin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₀O₇
CH$EXACT_MASS: 302.0427
CH$SMILES: C=1(C(=C(C(=C(C1O[H])O[H])O[H])[H])C2=C(C(=O)C=3C(=C(C(=C(C3O2)[H])O[H])[H])O[H])[H])[H]
CH$IUPAC: InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H
CH$LINK: CAS 520-31-0
CH$LINK: COMPTOX DTXSID60199964
CH$LINK: INCHIKEY ARSRJFRKVXALTF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5281701

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 0.013
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8784-1505.16
AC$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 390 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 301.0396
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0901000000-adca52e8c5d4d614e590
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  149.0275 999 999
  150.0300 156 156
  151.0083 138 138
  191.0382 120 120
  227.0403 103 103
  301.0396 201 201
//