MassBank Record: MSBNK-Washington_State_Univ-BML01393
ACCESSION: MSBNK-Washington_State_Univ-BML01393
RECORD_TITLE: 3-Hydroxy-3',4'-Dimethoxyflavone; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.224
CH$NAME: 3-Hydroxy-3',4'-Dimethoxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H14O5
CH$EXACT_MASS: 298.084124
CH$SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O)OC
CH$IUPAC: InChI=1S/C17H14O5/c1-20-13-8-7-10(9-14(13)21-2)17-16(19)15(18)11-5-3-4-6-12(11)22-17/h3-9,19H,1-2H3
CH$LINK: CAS
6889-80-1
CH$LINK: CHEMSPIDER
87690
CH$LINK: PUBCHEM
CID:97143
CH$LINK: INCHIKEY
BXLAVJWSFYZDPF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20218968
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.955
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 299
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0914
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0190000000-ed91583255ef0f2523ad
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
105.032 24 15
107.0482 23 14
121.0307 69 43
137.0608 141 88
138.0643 32 20
162.0321 77 48
181.0641 21 13
210.066 26 16
237.0573 59 37
238.0618 124 77
239.0679 69 43
240.0772 22 14
243.0931 26 16
254.0602 57 35
255.0613 187 116
256.0704 31 19
265.0499 84 52
266.0585 97 60
267.0666 124 77
268.0626 21 13
283.0593 535 333
284.0684 163 101
299.0903 1607 999
//