ACCESSION: MSBNK-Eawag-EQ338008
RECORD_TITLE: 4-Chlorobenzophenone; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-004i-9100000000-4cd7956d99b95581adaa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.66
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.44
55.0178 C3H3O+ 1 55.0178 -0.02
55.0542 C4H7+ 1 55.0542 -0.48
60.984 C2H2Cl+ 1 60.984 0.26
61.0072 C5H+ 1 61.0073 -0.6
65.0022 C4HO+ 1 65.0022 -0.17
65.0386 C5H5+ 1 65.0386 -0.1
73.0071 C6H+ 1 73.0073 -2.69
74.0151 C6H2+ 1 74.0151 -0.02
75.0229 C6H3+ 1 75.0229 -0.62
76.0307 C6H4+ 1 76.0308 -0.81
77.0385 C6H5+ 1 77.0386 -0.73
79.0178 C5H3O+ 1 79.0178 -0.39
80.0256 C5H4O+ 1 80.0257 -1.2
81.0335 C5H5O+ 1 81.0335 -0.26
84.9839 C4H2Cl+ 1 84.984 -0.05
86.9996 C4H4Cl+ 1 86.9996 0.41
89.0021 C6HO+ 1 89.0022 -0.8
93.0335 C6H5O+ 1 93.0335 0.42
94.0414 C6H6O+ 1 94.0413 0.89
95.0492 C6H7O+ 1 95.0491 0.2
105.0448 C6H5N2+ 1 105.0447 0.43
110.9996 C6H4Cl+ 1 110.9996 0.05
111.0441 C6H7O2+ 2 111.0441 0.58
114.9946 C5H4ClO+ 1 114.9945 0.79
121.0396 C6H5N2O+ 1 121.0396 -0.41
129.0102 C6H6ClO+ 1 129.0102 -0.07
139.0058 C6H4ClN2+ 2 139.0058 0.27
140.0028 C7H5ClO+ 1 140.0023 3.12
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
50.0151 4945167 73
51.023 2770351.5 41
53.0022 2051640.4 30
53.0386 2360156 35
55.0178 264398.3 3
55.0542 151986.7 2
60.984 315111.7 4
61.0072 97650.6 1
65.0022 338416.2 5
65.0386 730264.4 10
73.0071 79860.5 1
74.0151 16437449 244
75.0229 67214728 999
76.0307 1609020.2 23
77.0385 7360318 109
79.0178 170157.5 2
80.0256 139749.8 2
81.0335 261676.2 3
84.9839 7416764.5 110
86.9996 1523760.6 22
89.0021 136998.1 2
93.0335 527542.4 7
94.0414 365911 5
95.0492 10187807 151
105.0448 5516955.5 81
110.9996 4791813.5 71
111.0441 318665.8 4
114.9946 111458.5 1
121.0396 108511.8 1
129.0102 5505491 81
139.0058 11412351 169
140.0028 123021.9 1
//
