ACCESSION: MSBNK-Eawag-EQ338009
RECORD_TITLE: 4-Chlorobenzophenone; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-00b9-9000000000-691db78b8644a4879d22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 0.85
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.63
55.0179 C3H3O+ 1 55.0178 1.07
60.984 C2H2Cl+ 1 60.984 0.1
61.0072 C5H+ 1 61.0073 -0.43
63.0229 C5H3+ 1 63.0229 -0.26
65.0022 C4HO+ 1 65.0022 0.29
65.0386 C5H5+ 1 65.0386 0.21
66.01 C4H2O+ 1 66.01 -0.24
73.0072 C6H+ 1 73.0073 -1.05
74.0151 C6H2+ 1 74.0151 0.12
75.0229 C6H3+ 1 75.0229 -0.62
76.0307 C6H4+ 1 76.0308 -0.68
77.0385 C6H5+ 1 77.0386 -0.6
81.0336 C5H5O+ 1 81.0335 1.59
84.984 C4H2Cl+ 1 84.984 0.19
86.9997 C4H4Cl+ 1 86.9996 0.53
89.0022 C6HO+ 1 89.0022 0.1
94.0413 C6H6O+ 1 94.0413 0.25
95.0492 C6H7O+ 1 95.0491 0.41
105.0448 C6H5N2+ 1 105.0447 0.62
110.9996 C6H4Cl+ 1 110.9996 0.32
111.0441 C6H7O2+ 2 111.0441 0.67
129.0102 C6H6ClO+ 1 129.0102 0.09
139.0058 C6H4ClN2+ 2 139.0058 0.34
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
50.0151 8565662 155
51.023 4497381 81
53.0022 1158459.8 21
53.0386 1085660.1 19
55.0179 96237.7 1
60.984 675063 12
61.0072 169502.5 3
63.0229 164308.2 2
65.0022 760770.7 13
65.0386 282302.8 5
66.01 175693.4 3
73.0072 100512.7 1
74.0151 34101328 618
75.0229 55049732 999
76.0307 1984220.1 36
77.0385 3836933.8 69
81.0336 151195 2
84.984 8021394.5 145
86.9997 254867.4 4
89.0022 290832.5 5
94.0413 107108.1 1
95.0492 4247464.5 77
105.0448 2385590 43
110.9996 1456011.8 26
111.0441 117332.3 2
129.0102 1293460.8 23
139.0058 2484321.8 45
//
