MassBank Record: MSBNK-Washington_State_Univ-BML01726
ACCESSION: MSBNK-Washington_State_Univ-BML01726
RECORD_TITLE: 3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin; 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 1.265
CH$NAME: 3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H13ClO3
CH$EXACT_MASS: 348.055322
CH$SMILES: C1=CC=C(C=C1)C2=C(C(=O)OC3=C2C=CC(=C3)O)C4=CC=CC=C4Cl
CH$IUPAC: InChI=1S/C21H13ClO3/c22-17-9-5-4-8-15(17)20-19(13-6-2-1-3-7-13)16-11-10-14(23)12-18(16)25-21(20)24/h1-12,23H
CH$LINK: CHEMSPIDER
4880412
CH$LINK: PUBCHEM
CID:6312947
CH$LINK: INCHIKEY
JBSCMIAEEWZQBR-UHFFFAOYSA-N
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 9.324
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 181
MS$FOCUSED_ION: PRECURSOR_M/Z 349.0626
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-053i-0290000000-d8fd53f01e3fedcbb825
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
152.0617 52 201
153.074 34 131
165.0666 22 85
181.0636 259 999
199.0311 92 355
215.0257 79 305
215.0809 70 270
216.0987 23 89
226.0748 41 158
228.0903 41 158
229.098 33 127
239.0838 195 752
240.0986 42 162
241.1003 96 370
250.0755 61 235
251.0858 48 185
252.0921 63 243
253.105 25 96
255.0757 26 100
257.0947 246 949
258.1087 25 96
268.0863 116 447
269.096 82 316
271.074 112 432
275.0589 32 123
284.0819 81 312
285.0888 91 351
286.0972 161 621
293.0692 27 104
313.0845 66 255
//