MassBank Record: MSBNK-BS-BS003586
ACCESSION: MSBNK-BS-BS003586
RECORD_TITLE: 7-Hydroxy-3'-methoxyflavone; LC-ESI-QTOF; MS2; CE:40 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$NAME: 7-Hydroxy-3'-methoxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C16H12O4
CH$EXACT_MASS: 268.0736
CH$SMILES: C(OC1=C(C(=C(C(=C1[H])C2=C(C(=O)C3=C(O2)C(=C(C(=C3[H])[H])O[H])[H])[H])[H])[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(17)8-16(13)20-15/h2-9,17H,1H3
CH$LINK: INCHIKEY
PTXIWVJSAQPKEY-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:5393153
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 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8812-1505.21
AC$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$CHROMATOGRAPHY: RETENTION_TIME 720.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 267.07
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00di-0490000000-28de4f3198bff5e0e40e
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
135.0086 171 171
136.0115 13 13
153.0184 13 13
167.0498 22 22
168.0573 14 14
195.0448 356 356
196.0495 71 71
223.0400 56 56
224.0476 999 999
225.0510 108 108
226.0536 12 12
252.0432 123 123
253.0468 17 17
//