MassBank Record: MSBNK-Washington_State_Univ-BML01522
ACCESSION: MSBNK-Washington_State_Univ-BML01522
RECORD_TITLE: 2-(4-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone; 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 1.080
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 7.994
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 277
MS$FOCUSED_ION: PRECURSOR_M/Z 277.0273
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0fc0-0690000000-cdc6bb6d4605ea202bd7
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
107.0141 1834 194
107.0452 69 7
107.1103 24 3
107.4262 23 2
108.0254 31 3
108.992 85 9
114.344 26 3
119.0543 28 3
121.0015 21 2
121.0284 28 3
124.017 57 6
125.0239 1670 176
125.053 57 6
125.071 74 8
125.1308 27 3
135.0054 38 4
149.0139 183 19
150.0186 26 3
151.0029 6817 720
151.0355 205 22
151.0442 80 8
151.0566 114 12
151.0851 86 9
151.1173 105 11
151.1597 27 3
151.2017 41 4
151.2524 22 2
151.2829 24 3
151.3727 44 5
151.4027 33 3
151.4624 39 4
151.5266 34 4
151.5703 24 3
151.6059 47 5
151.7194 20 2
152.0083 110 12
161.0202 66 7
167.029 38 4
173.0137 29 3
175.032 100 11
177.0166 31 3
177.042 26 3
179.0263 26 3
187.0344 49 5
189.0136 38 4
189.0471 35 4
191.0274 822 87
191.0651 21 2
191.0932 26 3
192.9974 190 20
193.0092 429 45
195.0345 26 3
197.0625 27 3
197.8243 32 3
199.1185 37 4
203.0182 30 3
205.0421 276 29
207.0181 25 3
212.6921 26 3
215.0251 285 30
217.0087 86 9
218.0124 65 7
230.0124 21 2
231.0175 61 6
232.0288 27 3
232.5889 20 2
233.0368 5905 623
233.0823 274 29
233.1106 136 14
233.1246 28 3
233.1422 59 6
233.1797 59 6
233.2321 47 5
233.285 23 2
233.3311 67 7
233.4004 32 3
233.4247 34 4
233.4533 26 3
233.4698 23 2
233.5821 34 4
233.7133 35 4
233.7949 27 3
234.0009 25 3
234.2804 67 7
234.3144 22 2
241.0505 24 3
259.0163 1085 115
259.0607 58 6
260.9797 24 3
277.0264 9462 999
//