ACCESSION: MSBNK-Eawag-EQ338007
RECORD_TITLE: 4-Chlorobenzophenone; LC-ESI-QFT; MS2; CE: 120; 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 120 (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-9600000000-a71f3be77a693e9cf599
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0229 C4H3+ 1 51.0229 0.26
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.63
55.0179 C3H3O+ 1 55.0178 0.16
55.0542 C4H7+ 1 55.0542 0.24
60.9839 C2H2Cl+ 1 60.984 -0.56
65.0022 C4HO+ 1 65.0022 -0.02
65.0386 C5H5+ 1 65.0386 0.05
74.0151 C6H2+ 1 74.0151 -0.16
75.0229 C6H3+ 1 75.0229 -0.49
76.0307 C6H4+ 1 76.0308 -0.55
77.0385 C6H5+ 1 77.0386 -0.73
79.0178 C5H3O+ 1 79.0178 0.11
80.0257 C5H4O+ 1 80.0257 0.05
81.0335 C5H5O+ 1 81.0335 -0.14
84.984 C4H2Cl+ 1 84.984 0.07
86.9996 C4H4Cl+ 1 86.9996 0.41
93.0336 C6H5O+ 1 93.0335 0.63
94.0413 C6H6O+ 1 94.0413 0.36
95.0492 C6H7O+ 1 95.0491 0.3
98.0362 C5H6O2+ 1 98.0362 -0.72
105.0336 C7H5O+ 1 105.0335 0.66
105.0448 C6H5N2+ 1 105.0447 0.43
108.0206 C6H4O2+ 2 108.0206 0.27
109.0648 C7H9O+ 1 109.0648 0.45
110.9996 C6H4Cl+ 1 110.9996 0.23
111.0441 C6H7O2+ 2 111.0441 0.13
114.9946 C5H4ClO+ 1 114.9945 0.44
121.0395 C6H5N2O+ 1 121.0396 -1.23
128.0023 C6H5ClO+ 1 128.0023 -0.19
129.0102 C6H6ClO+ 1 129.0102 0.09
138.9948 C7H4ClO+ 1 138.9945 1.73
139.0058 C6H4ClN2+ 2 139.0058 0.13
140.0029 C7H5ClO+ 1 140.0023 3.83
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
50.0151 2417970.8 58
51.0229 1321200.2 31
53.0022 2341016.8 56
53.0386 3467401.2 83
55.0179 520285.2 12
55.0542 267909.1 6
60.9839 125479.8 3
65.0022 118114.8 2
65.0386 699594.3 16
74.0151 3818190.8 91
75.0229 41633664 999
76.0307 552454.4 13
77.0385 9242240 221
79.0178 518016.7 12
80.0257 334047.1 8
81.0335 341029.4 8
84.984 3082479 73
86.9996 3711474.8 89
93.0336 1401464.4 33
94.0413 668454.2 16
95.0492 15635188 375
98.0362 90860.3 2
105.0336 1705681.6 40
105.0448 8008063.5 192
108.0206 92157.9 2
109.0648 79973 1
110.9996 8687441 208
111.0441 754638.7 18
114.9946 384396 9
121.0395 223035.2 5
128.0023 146273.1 3
129.0102 15339252 368
138.9948 2413741.5 57
139.0058 33061322 793
140.0029 221141.8 5
//
