ACCESSION: MSBNK-Eawag-EQ338004
RECORD_TITLE: 4-Chlorobenzophenone; LC-ESI-QFT; MS2; CE: 60; 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 60 (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-0900000000-e6e05286979a79bf0eaf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.23
51.0228 C4H3+ 1 51.0229 -1.7
53.0386 C4H5+ 1 53.0386 0.25
55.0178 C3H3O+ 1 55.0178 -0.93
55.0542 C4H7+ 1 55.0542 0.24
75.0226 C6H3+ 1 75.0229 -3.69
77.0385 C6H5+ 1 77.0386 -0.99
79.0178 C5H3O+ 1 79.0178 -0.77
80.0256 C5H4O+ 1 80.0257 -0.33
81.0335 C5H5O+ 1 81.0335 -0.39
83.049 C5H7O+ 1 83.0491 -1.22
86.9996 C4H4Cl+ 1 86.9996 0.18
93.0335 C6H5O+ 1 93.0335 0.52
94.0413 C6H6O+ 1 94.0413 -0.7
95.0492 C6H7O+ 1 95.0491 0.2
101.0597 C5H9O2+ 1 101.0597 0.44
105.0335 C7H5O+ 1 105.0335 0.18
105.0447 C6H5N2+ 1 105.0447 -0.14
110.9995 C6H4Cl+ 1 110.9996 -0.85
111.044 C6H7O2+ 2 111.0441 -0.05
114.9945 C5H4ClO+ 1 114.9945 -0.42
128.0022 C6H5ClO+ 1 128.0023 -0.89
129.0102 C6H6ClO+ 1 129.0102 -0.07
138.9945 C7H4ClO+ 1 138.9945 0.08
139.0055 C6H4ClN2+ 2 139.0058 -1.45
140.0027 C7H5ClO+ 1 140.0023 2.4
217.0412 C13H10ClO+ 1 217.0415 -1.38
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
50.015 502095.4 4
51.0228 399816.4 3
53.0386 1841381.5 16
55.0178 161620.5 1
55.0542 344960.6 3
75.0226 414637.8 3
77.0385 3405289.8 30
79.0178 336789.3 3
80.0256 162975.1 1
81.0335 155419.9 1
83.049 468526 4
86.9996 2016292.9 18
93.0335 886755.1 7
94.0413 335746.8 3
95.0492 7075044 63
101.0597 164101.1 1
105.0335 40922716 368
105.0447 3860188.2 34
110.9995 1069159.9 9
111.044 767854.1 6
114.9945 191818.7 1
128.0022 112606.1 1
129.0102 7702895.5 69
138.9945 110888792 999
139.0055 24687678 222
140.0027 168210.2 1
217.0412 220607.3 1
//
