ACCESSION: MSBNK-BS-BS003278
RECORD_TITLE: Tricetin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.07)
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8795-2005.25
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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udi-0019021000-2120b36108b3049a3b92
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  227.0349 13 13
  271.0251 48 48
  272.0296 11 11
  273.0400 47 47
  299.0199 231 231
  300.0236 38 38
  301.0358 999 999
  302.0389 128 128
  303.0409 19 19
  315.0146 20 20
  317.0305 65 65
  318.0333 13 13
  335.0413 312 312
  336.0439 43 43
  569.0371 28 28
  571.0509 15 15
  573.0691 116 116
  574.0720 34 34
  599.0484 324 324
  600.0507 91 91
  601.0566 22 22
  617.0574 40 40
  618.0602 12 12
  621.0288 23 23
  623.0432 10 10
  633.0524 41 41
  634.0568 12 12
  651.0620 10 10
//