ACCESSION: MSBNK-Eawag-EQ347808
RECORD_TITLE: 4-chloro-N-methylaniline; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.0 min
AC$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: splash10-016r-9600000000-0cb71f7f5c83982da775
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.0229 C4H3+ 1 51.0229 -0.52
52.0181 C3H2N+ 1 52.0182 -0.87
53.0022 C3HO+ 1 53.0022 -0.59
53.9974 C2NO+ 1 53.9974 -0.56
54.0464 C4H6+ 1 54.0464 -0.58
56.0494 C3H6N+ 1 56.0495 -0.64
63.0229 C5H3+ 1 63.0229 -0.74
64.0307 C5H4+ 1 64.0308 -0.49
65.0385 C5H5+ 1 65.0386 -0.56
66.0338 C4H4N+ 1 66.0338 -0.99
67.0416 C4H5N+ 1 67.0417 -0.61
72.9839 C3H2Cl+ 1 72.984 -0.74
74.0151 C6H2+ 1 74.0151 -0.7
75.0229 C6H3+ 1 75.0229 -1.02
76.0181 C5H2N+ 1 76.0182 -1.26
77.0385 C6H5+ 1 77.0386 -0.47
79.0542 C6H7+ 1 79.0542 -0.72
84.9839 C4H2Cl+ 1 84.984 -0.76
87.9948 C3H3ClN+ 1 87.9949 -0.26
90.0338 C6H4N+ 1 90.0338 -0.62
91.0416 C6H5N+ 1 91.0417 -0.12
92.0494 C6H6N+ 1 92.0495 -0.39
95.049 C6H7O+ 1 95.0491 -1.07
98.9996 C5H4Cl+ 1 98.9996 -0.45
100.0074 C5H5Cl+ 1 100.0074 -0.69
101.0026 C4H4ClN+ 1 101.0027 -0.87
105.0447 C6H5N2+ 1 105.0447 -0.33
106.0651 C7H8N+ 1 106.0651 0.04
110.06 C6H8NO+ 1 110.06 -0.46
111.9948 C5H3ClN+ 1 111.9949 -0.56
126.0105 C6H5ClN+ 1 126.0105 0.29
127.0183 C6H6ClN+ 1 127.0183 -0.46
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
50.0151 472621 2
51.0229 207056.6 1
52.0181 1072341.6 5
53.0022 1309052.1 6
53.9974 253703.8 1
54.0464 534473.7 2
56.0494 477510.4 2
63.0229 5099774.5 26
64.0307 4700063.5 24
65.0385 190051568 999
66.0338 2034197.6 10
67.0416 1749830.9 9
72.9839 1332720.2 7
74.0151 809483.1 4
75.0229 2732510.2 14
76.0181 781646.3 4
77.0385 215718.5 1
79.0542 939337.4 4
84.9839 219816.8 1
87.9948 1296841.5 6
90.0338 1136805.9 5
91.0416 11420148 60
92.0494 88113120 463
95.049 255467.8 1
98.9996 9142650 48
100.0074 69562608 365
101.0026 705717.7 3
105.0447 427393.9 2
106.0651 4045603 21
110.06 5945595.5 31
111.9948 749550.1 3
126.0105 3473261 18
127.0183 139851712 735
//
