MassBank Record: MSBNK-BS-BS003751
ACCESSION: MSBNK-BS-BS003751
RECORD_TITLE: 3',4'-Dimethoxy-7-hydroxyflavone; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.01.04)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA
CH$NAME: 3',4'-Dimethoxy-7-hydroxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C17H14O5
CH$EXACT_MASS: 298.0841
CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(O2)C(=C(C(=C3[H])[H])O[H])[H])[H])[H])OC([H])([H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C17H14O5/c1-20-14-6-3-10(7-17(14)21-2)15-9-13(19)12-5-4-11(18)8-16(12)22-15/h3-9,18H,1-2H3
CH$LINK: CAS
33513-36-9
CH$LINK: COMPTOX
DTXSID50187153
CH$LINK: INCHIKEY
MEDOAKSPIIOKFU-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:5378518
AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8807-1505.26
AC$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$CHROMATOGRAPHY: RETENTION_TIME 744 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 311.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0090000000-f7b5e6971d118fadf6bd
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
149.0257 13 13
225.0566 35 35
237.0561 11 11
253.0515 999 999
254.0546 109 109
255.0568 10 10
265.0509 16 16
266.0582 13 13
267.0667 171 171
268.0699 24 24
279.0670 18 18
281.0459 109 109
282.0490 13 13
293.0465 10 10
295.0621 233 233
296.0659 39 39
//
system version 2.2.8-SNAPSHOT