MassBank Record: MSBNK-Washington_State_Univ-BML01291
ACCESSION: MSBNK-Washington_State_Univ-BML01291
RECORD_TITLE: 2',4-Dihydroxychalcone; 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 1.140
CH$NAME: 2',4-Dihydroxychalcone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H12O3
CH$EXACT_MASS: 240.078644
CH$SMILES: C1=CC=C(C(=C1)C(=O)/C=C/C2=CC=C(C=C2)O)O
CH$IUPAC: InChI=1S/C15H12O3/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,16-17H/b10-7+
CH$LINK: CAS
13323-66-5
CH$LINK: CHEMSPIDER
4512615
CH$LINK: PUBCHEM
CID:5357218
CH$LINK: INCHIKEY
FGPJTMCJNPRZGF-JXMROGBWSA-N
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 8.359
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 121
MS$FOCUSED_ION: PRECURSOR_M/Z 241.0859
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0900000000-f077081b83b3bac54386
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
119.0489 163 87
121.0278 1868 999
121.0521 40 21
121.0598 31 17
147.0436 373 199
167.0857 43 23
177.07 40 21
195.0792 174 93
197.0532 24 13
223.0784 87 47
226.0604 104 56
241.0858 97 52
//