MassBank Record: MSBNK-Washington_State_Univ-BML00837
ACCESSION: MSBNK-Washington_State_Univ-BML00837
RECORD_TITLE: 7-Methoxyisoflavone; LC-ESI-QTOF; MS2; CE 40 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 1.177
CH$NAME: 7-Methoxyisoflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H12O3
CH$EXACT_MASS: 252.078644
CH$SMILES: COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H12O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-10H,1H3
CH$LINK: CAS
1621-56-3
CH$LINK: CHEMSPIDER
553573
CH$LINK: PUBCHEM
CID:638006
CH$LINK: INCHIKEY
IECSQLKWZBEUGA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00348530
AC$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 40 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$CHROMATOGRAPHY: RETENTION_TIME 8.628
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 210
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0859
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0w29-0930000000-d31d0f53369fe17a1cca
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
102.0446 60 194
103.0535 76 246
108.0222 126 407
128.0598 26 84
151.0388 31 100
152.0596 66 213
153.0674 182 588
154.0768 108 349
165.0679 145 469
178.0744 21 68
181.0595 95 307
182.0731 27 87
192.0555 22 71
197.0917 21 68
209.0592 41 133
210.0662 309 999
//