MassBank Record: MSBNK-BS-BS003453
ACCESSION: MSBNK-BS-BS003453
RECORD_TITLE: 3,6,2',3'-Tetrahydroxyflavone; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
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$NAME: 3,6,2',3'-Tetrahydroxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C15H10O6
CH$EXACT_MASS: 286.0477
CH$SMILES: C1=C(C=C2C(=C1)OC(=C(C2=O)O)C3=CC=CC(=C3O)O)O
CH$IUPAC: InChI=1S/C15H10O6/c16-7-4-5-11-9(6-7)13(19)14(20)15(21-11)8-2-1-3-10(17)12(8)18/h1-6,16-18,20H
CH$LINK: COMPTOX
DTXSID90350980
CH$LINK: INCHIKEY
KQRPHHDERPYSPX-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:688828
AC$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 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8804-1505.19
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 475.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 285.04
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0910000000-188e0e31124ef10c9450
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
108.0218 48 48
109.0283 41 41
119.0146 34 34
121.0295 196 196
122.0313 17 17
131.0130 17 17
135.0090 82 82
143.0498 22 22
147.0079 28 28
148.0158 18 18
149.0242 999 999
150.0271 64 64
155.0504 23 23
163.0027 45 45
164.0116 19 19
175.0026 22 22
182.0373 18 18
183.0447 38 38
199.0399 30 30
210.0322 16 16
211.0390 49 49
227.0346 95 95
229.0514 34 34
239.0330 43 43
255.0300 17 17
257.0468 20 20
267.0285 19 19
//