ACCESSION: MSBNK-Eawag_Additional_Specs-ET040303
RECORD_TITLE: DCA_170.0367_15.5; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-00di-0900000000-6cc4d611734718654438
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 2.05
92.0494 C6H6N+ 1 92.0495 -0.82
93.0335 C6H5O+ 1 93.0335 -0.34
93.0573 C6H7N+ 1 93.0573 0.1
94.0412 C6H6O+ 1 94.0413 -1.24
95.0492 C6H7O+ 1 95.0491 0.3
101.015 C5H6Cl+ 1 101.0153 -2.32
105.0447 C6H5N2+ 1 105.0447 0.15
106.065 C7H8N+ 1 106.0651 -1.18
107.0729 C7H9N+ 1 107.073 -0.47
111.0437 C6H7O2+ 1 111.0441 -3.48
113.0151 C6H6Cl+ 1 113.0153 -1.1
127.0182 C6H6ClN+ 1 127.0183 -0.62
128.0262 C6H7ClN+ 1 128.0262 0.6
129.0101 C6H6ClO+ 1 129.0102 -0.53
134.0597 C8H8NO+ 1 134.06 -2.91
135.0677 C8H9NO+ 1 135.0679 -1.08
140.026 C7H7ClN+ 1 140.0262 -1.17
141.0339 C7H8ClN+ 1 141.034 -0.91
142.0418 C7H9ClN+ 1 142.0418 0.12
155.013 C7H6ClNO+ 1 155.0132 -1.44
170.0366 C8H9ClNO+ 1 170.0367 -0.69
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
65.0387 5033.9 1
92.0494 29418.2 8
93.0335 4488.2 1
93.0573 50451.1 15
94.0412 25618.2 7
95.0492 5537.9 1
101.015 4354.9 1
105.0447 4831.7 1
106.065 52533.2 15
107.0729 1115199.9 338
111.0437 11197.4 3
113.0151 28530.1 8
127.0182 207519.3 62
128.0262 24141.6 7
129.0101 506043.3 153
134.0597 9469.1 2
135.0677 55661.4 16
140.026 11016.3 3
141.0339 16194.3 4
142.0418 163056.3 49
155.013 15233.9 4
170.0366 3292280 999
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