ACCESSION: MSBNK-Eawag-EQ338006
RECORD_TITLE: 4-Chlorobenzophenone; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3380
CH$NAME: 4-Chlorobenzophenone
CH$NAME: 4-Chlorobenzophenon
CH$NAME: (4-chlorophenyl)-phenylmethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H9ClO
CH$EXACT_MASS: 216.03419
CH$SMILES: C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
CH$IUPAC: InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H
CH$LINK: CAS
134-85-0
CH$LINK: PUBCHEM
CID:8653
CH$LINK: INCHIKEY
UGVRJVHOJNYEHR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8331
CH$LINK: COMPTOX
DTXSID2051687
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 217.0415
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0415
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-000i-3900000000-ae2e87d6235c4e14df88
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 -0.13
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.63
55.0179 C3H3O+ 1 55.0178 0.16
55.0542 C4H7+ 1 55.0542 0.06
60.984 C2H2Cl+ 1 60.984 -0.07
62.9632 CClO+ 1 62.9632 0.34
65.0385 C5H5+ 1 65.0386 -0.72
74.015 C6H2+ 1 74.0151 -0.83
75.0229 C6H3+ 1 75.0229 -0.35
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -0.47
79.0178 C5H3O+ 1 79.0178 -0.27
80.0256 C5H4O+ 1 80.0257 -0.83
81.0335 C5H5O+ 1 81.0335 0.23
83.049 C5H7O+ 1 83.0491 -1.22
84.9839 C4H2Cl+ 1 84.984 -0.28
86.9996 C4H4Cl+ 1 86.9996 0.41
93.0336 C6H5O+ 1 93.0335 0.85
94.0414 C6H6O+ 1 94.0413 0.57
95.0492 C6H7O+ 1 95.0491 0.3
98.0362 C5H6O2+ 2 98.0362 0.2
105.0336 C7H5O+ 1 105.0335 0.66
105.0448 C6H5N2+ 1 105.0447 0.34
108.0205 C6H4O2+ 2 108.0206 -0.38
110.9996 C6H4Cl+ 1 110.9996 0.05
111.0441 C6H7O2+ 2 111.0441 0.31
114.9945 C5H4ClO+ 1 114.9945 0.18
121.0397 C6H5N2O+ 1 121.0396 0.42
128.0023 C6H5ClO+ 1 128.0023 -0.26
129.0102 C6H6ClO+ 1 129.0102 0.09
138.9947 C7H4ClO+ 1 138.9945 0.94
139.0057 C6H4ClN2+ 2 139.0058 -0.16
140.0028 C7H5ClO+ 1 140.0023 3.26
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
50.0151 1155896.5 17
51.0229 986086.1 15
53.0022 965080.8 14
53.0386 4446606 68
55.0179 576750.4 8
55.0542 419341 6
60.984 108951.5 1
62.9632 107546.5 1
65.0385 365916.4 5
74.015 505881.9 7
75.0229 10827679 165
76.0307 106429.3 1
77.0385 9204171 140
79.0178 962815.4 14
80.0256 535380.2 8
81.0335 525212.1 8
83.049 241991.8 3
84.9839 546773.3 8
86.9996 7124858.5 109
93.0336 2777819 42
94.0414 1020405.2 15
95.0492 19830992 303
98.0362 152195.7 2
105.0336 12908126 197
105.0448 9818659 150
108.0205 107518.7 1
110.9996 7060469.5 108
111.0441 1278519.1 19
114.9945 736965.4 11
121.0397 437553.1 6
128.0023 251541.6 3
129.0102 27049930 413
138.9947 27536702 421
139.0057 65280448 999
140.0028 447481 6
//
