ACCESSION: MSBNK-BS-BS003428
RECORD_TITLE: 3,7,3',4',5'-Pentahydroxyflavone (Robinetin); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.21)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3,7,3',4',5'-Pentahydroxyflavone (Robinetin)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₀O₇
CH$EXACT_MASS: 302.0427
CH$SMILES: C1(=C(C2=C(C(=C1O[H])[H])OC(=C(C2=O)O[H])C3=C(C(=C(C(=C3[H])O[H])O[H])O[H])[H])[H])[H]
CH$IUPAC: InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H
CH$LINK: CAS 490-31-3
CH$LINK: COMPTOX DTXSID30197654
CH$LINK: INCHIKEY SOEDEYVDCDYMMH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5281692

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$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8772-1505.17
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 279 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udj-0059013000-1aa6841ce3e79e4dc6db
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  135.0056 15 15
  162.9996 18 18
  271.0213 82 82
  272.0246 12 12
  285.0372 17 17
  299.0164 714 714
  300.0202 107 107
  301.0320 999 999
  302.0352 137 137
  303.0368 18 18
  317.0268 71 71
  318.0291 12 12
  335.0371 34 34
  569.0302 14 14
  573.0617 57 57
  574.0651 15 15
  599.0416 165 165
  600.0452 44 44
  601.0563 46 46
  602.0604 13 13
  603.0725 39 39
  604.0754 10 10
  615.0375 19 19
  617.0525 198 198
  618.0557 55 55
  619.0601 16 16
  633.0478 56 56
  634.0514 15 15
  651.0573 16 16
  901.0739 10 10
  919.0861 39 39
  920.0897 17 17
//