ACCESSION: MSBNK-Eawag-EQ347809
RECORD_TITLE: 4-chloro-N-methylaniline; 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 3478
CH$NAME: 4-chloro-N-methylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H8ClN
CH$EXACT_MASS: 141.03453
CH$SMILES: CNC1=CC=C(C=C1)Cl
CH$IUPAC: InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
CH$LINK: CAS
932-96-7
CH$LINK: PUBCHEM
CID:70272
CH$LINK: INCHIKEY
XCEYKKJMLOFDSS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21171395
CH$LINK: COMPTOX
DTXSID80239331
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 142.0417
MS$FOCUSED_ION: PRECURSOR_M/Z 142.0418
MS$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: splash10-014i-9200000000-c4a2c6e7a33c0117e934
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.07
52.0182 C3H2N+ 1 52.0182 -0.11
53.0022 C3HO+ 1 53.0022 -0.02
53.9974 C2NO+ 1 53.9974 -0.37
54.0338 C3H4N+ 1 54.0338 -0.84
54.0464 C4H6+ 1 54.0464 -0.4
56.0494 C3H6N+ 1 56.0495 -1.53
62.0151 C5H2+ 1 62.0151 -0.67
63.0229 C5H3+ 1 63.0229 -0.42
64.0307 C5H4+ 1 64.0308 -0.18
65.0385 C5H5+ 1 65.0386 -0.56
66.0338 C4H4N+ 1 66.0338 -0.84
67.0417 C4H5N+ 1 67.0417 0.14
72.9839 C3H2Cl+ 1 72.984 -1.02
74.015 C6H2+ 1 74.0151 -0.83
75.0229 C6H3+ 1 75.0229 -1.02
76.0181 C5H2N+ 1 76.0182 -1.26
77.0385 C6H5+ 1 77.0386 -0.73
79.0542 C6H7+ 1 79.0542 -0.34
84.9839 C4H2Cl+ 1 84.984 -0.76
87.9948 C3H3ClN+ 1 87.9949 -0.38
89.0385 C7H5+ 1 89.0386 -1.08
90.0338 C6H4N+ 1 90.0338 -0.17
91.0416 C6H5N+ 1 91.0417 -0.23
92.0494 C6H6N+ 1 92.0495 -0.28
95.0491 C6H7O+ 1 95.0491 -0.43
98.9996 C5H4Cl+ 1 98.9996 -0.45
100.0074 C5H5Cl+ 1 100.0074 -0.49
101.0026 C4H4ClN+ 1 101.0027 -0.77
105.0448 C6H5N2+ 1 105.0447 0.53
106.0651 C7H8N+ 1 106.0651 -0.43
110.06 C6H8NO+ 1 110.06 0
111.995 C5H3ClN+ 1 111.9949 1.58
126.0104 C6H5ClN+ 1 126.0105 -0.66
127.0183 C6H6ClN+ 1 127.0183 -0.3
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
50.0151 872327.2 4
51.0229 844929.5 4
52.0182 2172991.2 10
53.0022 4456091.5 22
53.9974 800327.3 3
54.0338 435922.9 2
54.0464 422353.3 2
56.0494 809508.4 4
62.0151 600185.1 2
63.0229 8916997 44
64.0307 5006789.5 25
65.0385 199987680 999
66.0338 3336957.2 16
67.0417 1229515.6 6
72.9839 3989340.8 19
74.015 4052639.2 20
75.0229 6147657.5 30
76.0181 1093630.6 5
77.0385 698824.3 3
79.0542 403305.1 2
84.9839 977281.4 4
87.9948 1272817 6
89.0385 211773.4 1
90.0338 924654.9 4
91.0416 5588134.5 27
92.0494 40072576 200
95.0491 618841.2 3
98.9996 10762433 53
100.0074 30319124 151
101.0026 553274.9 2
105.0448 491206.2 2
106.0651 1225552.8 6
110.06 2658693 13
111.995 378546.4 1
126.0104 1675975.8 8
127.0183 31020110 154
//
