MassBank Record: MSBNK-Washington_State_Univ-BML01530
ACCESSION: MSBNK-Washington_State_Univ-BML01530
RECORD_TITLE: 2-(4-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone; 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 1.080
CH$NAME: 2-(4-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H11ClO4
CH$EXACT_MASS: 278.034587
CH$SMILES: C1=CC(=CC=C1CC(=O)C2=C(C=C(C=C2O)O)O)Cl
CH$IUPAC: InChI=1S/C14H11ClO4/c15-9-3-1-8(2-4-9)5-11(17)14-12(18)6-10(16)7-13(14)19/h1-4,6-7,16,18-19H,5H2
CH$LINK: CHEMSPIDER
515267
CH$LINK: PUBCHEM
CID:592738
CH$LINK: INCHIKEY
POUZLUJYBWGJJO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID90343857
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 NEGATIVE
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 7.994
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 107
MS$FOCUSED_ION: PRECURSOR_M/Z 277.0273
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0900000000-fa1ce038609db29e8299
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
107.0136 3101 999
107.0443 112 36
107.0655 52 17
107.1114 55 18
107.2146 23 7
116.5051 23 7
124.0184 145 47
125.018 1053 339
125.0462 64 21
125.185 22 7
134.9957 30 10
148.0098 40 13
149.0163 460 148
151.001 1545 498
151.0295 24 8
151.0385 86 28
151.1195 23 7
151.211 22 7
151.4252 20 6
151.5023 39 13
153.0344 40 13
161.0188 52 17
167.0322 32 10
167.0464 33 11
173.0149 62 20
177.0153 21 7
181.0352 25 8
185.0142 22 7
187.0224 23 7
189.0141 74 24
190.0139 30 10
191.0289 288 93
191.0554 27 9
193.0074 82 26
195.0481 79 25
198.3986 28 9
206.5613 78 25
207.0251 41 13
215.024 128 41
217.0114 39 13
218.015 56 18
222.0316 51 16
231.0126 53 17
233.0419 37 12
258.0082 30 10
//
system version 2.2.8-SNAPSHOT