MassBank Record: ET040304

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DCA_170.0367_15.5; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ET040304
RECORD_TITLE: DCA_170.0367_15.5; LC-ESI-QFT; MS2; CE: 60; 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: 169.0294000000000096406438387930393218994140625
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: CHEMSPIDER 282845
CH$LINK: COMPTOX DTXSID80312875
CH$LINK: INCHIKEY XWQPXHSGRKRZPV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:319488

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.7

PK$SPLASH: splash10-0a4i-0900000000-863d777e07376a454348
PK$ANNOTATION: 53.0386 C4H5+ 1 53.0386 -0.12
  65.0384 C5H5+ 1 65.0386 -1.95
  66.0464 C5H6+ 1 66.0464 -0.78
  77.0384 C6H5+ 1 77.0386 -2.03
  79.0542 C6H7+ 1 79.0542 -0.21
  92.0494 C6H6N+ 1 92.0495 -0.5
  93.0336 C6H5O+ 2 93.0335 1.06
  93.0573 C6H7N+ 1 93.0573 -0.22
  94.0413 C6H6O+ 1 94.0413 -0.7
  95.0492 C6H7O+ 1 95.0491 0.62
  101.0154 C5H6Cl+ 1 101.0153 1.64
  105.045 C6H5N2+ 1 105.0447 2.15
  106.0651 C7H8N+ 1 106.0651 -0.34
  107.0729 C7H9N+ 1 107.073 -0.75
  111.0439 C6H7O2+ 1 111.0441 -1.4
  113.0151 C6H6Cl+ 1 113.0153 -1.01
  121.0395 C6H5N2O+ 1 121.0396 -1.32
  125.0599 C7H9O2+ 1 125.0597 1.39
  127.0183 C6H6ClN+ 1 127.0183 -0.46
  128.0021 C6H5ClO+ 1 128.0023 -1.59
  128.026 C6H7ClN+ 1 128.0262 -1.43
  129.0101 C6H6ClO+ 1 129.0102 -0.77
  134.06 C8H8NO+ 1 134.06 -0.52
  135.0677 C8H9NO+ 1 135.0679 -1.3
  139.0055 C6H4ClN2+ 1 139.0058 -1.6
  140.0262 C7H7ClN+ 1 140.0262 -0.02
  141.0339 C7H8ClN+ 1 141.034 -0.34
  142.0418 C7H9ClN+ 1 142.0418 -0.24
  155.0131 C7H6ClNO+ 1 155.0132 -1.05
  168.0206 C8H7ClNO+ 1 168.0211 -2.61
  170.0366 C8H9ClNO+ 1 170.0367 -0.58
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  53.0386 6899.3 3
  65.0384 18695.1 9
  66.0464 9107.2 4
  77.0384 6998.2 3
  79.0542 11353 5
  92.0494 44820.4 21
  93.0336 10730.7 5
  93.0573 139545.9 67
  94.0413 87327.2 42
  95.0492 19283 9
  101.0154 9721.5 4
  105.045 12121.9 5
  106.0651 286192 137
  107.0729 2072689.4 999
  111.0439 29905.2 14
  113.0151 27883.4 13
  121.0395 10102.1 4
  125.0599 2323.5 1
  127.0183 411383.9 198
  128.0021 5558.8 2
  128.026 22998.7 11
  129.0101 472796 227
  134.06 16889.4 8
  135.0677 57504.7 27
  139.0055 4674.1 2
  140.0262 29338.1 14
  141.0339 26931.9 12
  142.0418 104190.5 50
  155.0131 33364.5 16
  168.0206 2198.4 1
  170.0366 1075882.2 518
//