MassBank Record: MSBNK-BS-BS003428
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
//