ACCESSION: MSBNK-BS-BS003429
RECORD_TITLE: 3,7,3',4',5'-Pentahydroxyflavone (Robinetin); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.11.23)
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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.881-1505.25
AC$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 279 sec

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

PK$SPLASH: splash10-0udi-0029006001-480f903efcd18c022648
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  299.0214 406 406
  300.0258 61 61
  301.0371 999 999
  302.0405 120 120
  303.0417 17 17
  317.0320 46 46
  335.0428 55 55
  599.0497 69 69
  600.0535 18 18
  601.0658 131 131
  602.0702 38 38
  603.0822 261 261
  604.0849 68 68
  615.0438 21 21
  617.0616 254 254
  618.0649 65 65
  619.0720 29 29
  633.0561 58 58
  634.0585 18 18
  637.0868 24 24
  651.0648 17 17
  905.1292 37 37
  917.0956 16 16
  919.1105 124 124
  920.1140 52 52
  935.1028 24 24
//