ACCESSION: MSBNK-Eawag_Additional_Specs-ET040406
RECORD_TITLE: DCA_172.0523_8.8; LC-ESI-QFT; MS2; CE: 90; 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: 171.0451
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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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: 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$SPLASH: splash10-0udi-0900000000-11110fad519b156d7629
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.97
  56.0495 C3H6N+ 1 56.0495 -0.1
  67.0541 C5H7+ 1 67.0542 -2.49
  72.0444 C3H6NO+ 1 72.0444 0.14
  91.0543 C7H7+ 1 91.0542 0.92
  94.0651 C6H8N+ 1 94.0651 -0.7
  95.049 C6H7O+ 1 95.0491 -1.49
  112.0074 C6H5Cl+ 1 112.0074 -0.53
  112.9658 C4ClNO+ 1 112.9663 -4.54
  118.065 C8H8N+ 1 118.0651 -0.64
  119.0729 C8H9N+ 1 119.073 -0.34
  122.0599 C7H8NO+ 1 122.06 -1.4
  136.0759 C8H10NO+ 1 136.0757 1.32
  137.0841 C8H11NO+ 1 137.0835 4.26
  138.0101 C7H5ClN+ 1 138.0105 -2.85
  139.0181 C7H6ClN+ 1 139.0183 -1.64
  154.0418 C8H9ClN+ 1 154.0418 -0.02
  155.0496 C8H10ClN+ 1 155.0496 -0.31
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0543 9066.5 12
  56.0495 967.1 1
  67.0541 2121.6 2
  72.0444 7832.9 10
  91.0543 6825.7 9
  94.0651 4067 5
  95.049 1614.5 2
  112.0074 890.3 1
  112.9658 1235.1 1
  118.065 36586.6 49
  119.0729 41537.5 56
  122.0599 8083.9 10
  136.0759 6579.3 8
  137.0841 1215.2 1
  138.0101 6205.9 8
  139.0181 24321.8 32
  154.0418 738118.6 999
  155.0496 104477.6 141
//