ACCESSION: MSBNK-Eawag-EQ338005
RECORD_TITLE: 4-Chlorobenzophenone; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-2900000000-a2eacb02843285756b5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -1.03
51.0229 C4H3+ 1 51.0229 -0.52
53.0022 C3HO+ 1 53.0022 -0.21
53.0386 C4H5+ 1 53.0386 0.25
55.0179 C3H3O+ 1 55.0178 0.16
55.0542 C4H7+ 1 55.0542 -0.12
60.9839 C2H2Cl+ 1 60.984 -0.4
65.0385 C5H5+ 1 65.0386 -0.72
74.015 C6H2+ 1 74.0151 -1.37
75.0229 C6H3+ 1 75.0229 -1.02
77.0385 C6H5+ 1 77.0386 -0.73
79.0178 C5H3O+ 1 79.0178 -0.14
80.0257 C5H4O+ 1 80.0257 -0.08
81.0335 C5H5O+ 1 81.0335 -0.14
83.0491 C5H7O+ 1 83.0491 -0.86
84.9838 C4H2Cl+ 1 84.984 -1.34
86.9996 C4H4Cl+ 1 86.9996 0.07
93.0335 C6H5O+ 1 93.0335 0.52
94.0413 C6H6O+ 1 94.0413 -0.28
95.0491 C6H7O+ 1 95.0491 -0.01
101.0597 C5H9O2+ 1 101.0597 -0.06
105.0335 C7H5O+ 1 105.0335 0.18
105.0447 C6H5N2+ 1 105.0447 -0.04
110.9995 C6H4Cl+ 1 110.9996 -0.49
111.044 C6H7O2+ 2 111.0441 -0.05
114.9945 C5H4ClO+ 1 114.9945 -0.51
121.0396 C6H5N2O+ 1 121.0396 0.01
128.0022 C6H5ClO+ 1 128.0023 -1.12
129.0102 C6H6ClO+ 1 129.0102 -0.15
138.9946 C7H4ClO+ 1 138.9945 0.37
139.0056 C6H4ClN2+ 2 139.0058 -0.95
140.0027 C7H5ClO+ 1 140.0023 2.47
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
50.0151 993284.3 15
51.0229 726010.1 11
53.0022 357169.9 5
53.0386 3312951.5 53
55.0179 466977.4 7
55.0542 503417.3 8
60.9839 127874.5 2
65.0385 209039.7 3
74.015 120768.4 1
75.0229 2381262 38
77.0385 6598152 106
79.0178 810623.2 13
80.0257 391348.8 6
81.0335 377700.8 6
83.0491 413426.4 6
84.9838 86264.6 1
86.9996 4692933 75
93.0335 1951699.8 31
94.0413 786227.2 12
95.0491 14246959 229
101.0597 109211.2 1
105.0335 25117422 404
105.0447 7373179.5 118
110.9995 3053673.2 49
111.044 1073291 17
114.9945 451438.8 7
121.0396 201478.2 3
128.0022 280806.1 4
129.0102 19668960 316
138.9946 62047856 999
139.0056 51201144 824
140.0027 371517.9 5
//
