MassBank Record: ET040404

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DCA_172.0523_8.8; 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: ET040404
RECORD_TITLE: DCA_172.0523_8.8; 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 Tentative identification: substance class known (Level 3)
COMMENT: INTERNAL_ID 404

CH$NAME: DCA_172.0523_8.8
CH$NAME: 5-Chloro-2-dimethylamino-phenol
CH$NAME: 5-chloro-2-(dimethylamino)phenol
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C8H10ClNO
CH$EXACT_MASS: 171.04509999999999081410351209342479705810546875
CH$SMILES: N/A
CH$IUPAC: N/A

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 8.6 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 172.0524
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$SPLASH: splash10-0a4i-0900000000-ca1d1a23525845c5ce2e
PK$ANNOTATION: 55.0541 C4H7+ 1 55.0542 -2.3
  57.0698 C4H9+ 1 57.0699 -0.99
  58.0651 C3H8N+ 1 58.0651 -0.27
  67.0541 C5H7+ 1 67.0542 -1.59
  69.0698 C5H9+ 1 69.0699 -1.69
  72.0445 C3H6NO+ 1 72.0444 0.97
  83.0854 C6H11+ 1 83.0855 -1.53
  89.0708 C3H9N2O+ 1 89.0709 -1.45
  91.0541 C7H7+ 1 91.0542 -0.95
  95.0487 C6H7O+ 1 95.0491 -4.22
  122.0601 C7H8NO+ 1 122.06 0.24
  128.046 C4H6N3O2+ 1 128.0455 4.19
  136.0757 C8H10NO+ 1 136.0757 -0.15
  137.0836 C8H11NO+ 1 137.0835 0.91
  154.0418 C8H9ClN+ 1 154.0418 -0.35
  155.0496 C8H10ClN+ 1 155.0496 -0.38
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0541 3853 5
  57.0698 1168.7 1
  58.0651 1737.7 2
  67.0541 4768.3 7
  69.0698 1658.6 2
  72.0445 8811.5 13
  83.0854 1021.3 1
  89.0708 1439 2
  91.0541 4260.8 6
  95.0487 1246.1 1
  122.0601 7054.2 10
  128.046 1569.5 2
  136.0757 8529.9 12
  137.0836 19128.6 28
  154.0418 308890.9 466
  155.0496 662013.2 999
//