ACCESSION: MSBNK-Eawag_Additional_Specs-ET040305
RECORD_TITLE: DCA_170.0367_15.5; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: INTERNAL_ID 403
CH$NAME: DCA_170.0367_15.5
CH$NAME: 4`-Chloro-N-methylformanilide
CH$NAME: N-(4-chlorophenyl)-N-methylformamide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C8H8ClNO
CH$EXACT_MASS: 169.0294
CH$SMILES: CN(C=O)C1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C8H8ClNO/c1-10(6-11)8-4-2-7(9)3-5-8/h2-6H,1H3
CH$LINK: CAS
26772-93-0
CH$LINK: PUBCHEM
CID:319488
CH$LINK: INCHIKEY
XWQPXHSGRKRZPV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
282845
CH$LINK: COMPTOX
DTXSID80312875
AC$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 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 170.0367
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.99.7
PK$SPLASH: splash10-0a4i-1900000000-d76132dab8cf3b7fdbd5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.13
53.0386 C4H5+ 1 53.0386 -0.12
65.0385 C5H5+ 1 65.0386 -1.02
66.0464 C5H6+ 1 66.0464 -0.48
78.0463 C6H6+ 1 78.0464 -1.3
79.0541 C6H7+ 1 79.0542 -1.6
86.9995 C4H4Cl+ 1 86.9996 -1.43
91.0543 C7H7+ 1 91.0542 0.7
92.0494 C6H6N+ 1 92.0495 -0.71
93.0335 C6H5O+ 2 93.0335 0.52
93.0573 C6H7N+ 1 93.0573 -0.22
94.0413 C6H6O+ 1 94.0413 -0.49
95.0491 C6H7O+ 1 95.0491 -0.22
98.9996 C5H4Cl+ 1 98.9996 -0.04
100.0072 C5H5Cl+ 1 100.0074 -1.99
101.0151 C5H6Cl+ 1 101.0153 -1.13
104.0493 C7H6N+ 1 104.0495 -1.3
105.0448 C6H5N2+ 1 105.0447 0.53
106.0651 C7H8N+ 1 106.0651 -0.24
107.0729 C7H9N+ 1 107.073 -0.94
110.9996 C6H4Cl+ 1 110.9996 0.14
111.0439 C6H7O2+ 1 111.0441 -1.13
113.0151 C6H6Cl+ 1 113.0153 -1.37
120.0442 C7H6NO+ 1 120.0444 -1.5
121.0397 C6H5N2O+ 2 121.0396 0.17
127.0183 C6H6ClN+ 1 127.0183 -0.54
128.002 C6H5ClO+ 1 128.0023 -2.76
128.026 C6H7ClN+ 1 128.0262 -1.51
129.01 C6H6ClO+ 1 129.0102 -1
134.0599 C8H8NO+ 1 134.06 -0.9
135.0677 C8H9NO+ 1 135.0679 -1.37
138.0105 C7H5ClN+ 1 138.0105 0.19
139.0055 C6H4ClN2+ 1 139.0058 -1.45
140.026 C7H7ClN+ 1 140.0262 -0.95
141.0339 C7H8ClN+ 1 141.034 -0.77
142.0418 C7H9ClN+ 1 142.0418 -0.09
155.0131 C7H6ClNO+ 1 155.0132 -0.92
170.0366 C8H9ClNO+ 1 170.0367 -0.81
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
51.0229 4690.5 2
53.0386 11188.1 5
65.0385 51546.5 23
66.0464 29318.3 13
78.0463 6762.6 3
79.0541 21961.3 10
86.9995 2193.9 1
91.0543 6856.9 3
92.0494 46088.6 21
93.0335 12324 5
93.0573 224002.8 104
94.0413 128229.5 59
95.0491 24819.4 11
98.9996 4492.3 2
100.0072 8236.7 3
101.0151 12342.6 5
104.0493 5029.6 2
105.0448 19140.1 8
106.0651 1022456.4 474
107.0729 2151030.8 999
110.9996 2238.3 1
111.0439 37585.1 17
113.0151 13887.4 6
120.0442 4415.9 2
121.0397 17749.9 8
127.0183 565387.3 262
128.002 7895.7 3
128.026 12094.7 5
129.01 220301.1 102
134.0599 15637.6 7
135.0677 31217.8 14
138.0105 2329.7 1
139.0055 14455.4 6
140.026 48242.1 22
141.0339 38376.4 17
142.0418 39369.8 18
155.0131 24893.5 11
170.0366 234468.1 108
//
