ACCESSION: MSBNK-Eawag_Additional_Specs-ET040401
RECORD_TITLE: DCA_172.0523_8.8; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-eed6b19176f8aac0eafa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.55
  69.0338 C4H5O+ 1 69.0335 4.04
  72.0447 C3H6NO+ 1 72.0444 4.3
  74.0601 C3H8NO+ 1 74.06 0.94
  89.0709 C3H9N2O+ 1 89.0709 -0.67
  99.0805 C6H11O+ 1 99.0804 0.39
  112.0392 C5H6NO2+ 1 112.0393 -0.76
  112.9658 C4ClNO+ 1 112.9663 -4.1
  119.0601 C7H7N2+ 1 119.0604 -2.31
  128.0456 C4H6N3O2+ 1 128.0455 1.38
  130.0499 C2H11ClN2O2+ 1 130.0504 -3.51
  136.0756 C8H10NO+ 1 136.0757 -0.66
  137.0835 C8H11NO+ 1 137.0835 0.03
  155.0496 C8H10ClN+ 1 155.0496 0.01
  172.0523 C8H11ClNO+ 1 172.0524 -0.63
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  67.0542 996.7 1
  69.0338 1304 1
  72.0447 1415.6 1
  74.0601 1928.8 2
  89.0709 6793.1 7
  99.0805 1148 1
  112.0392 1302.7 1
  112.9658 21422.8 23
  119.0601 2780 3
  128.0456 937.3 1
  130.0499 3741.5 4
  136.0756 6415.9 7
  137.0835 38843.9 42
  155.0496 908325.2 999
  172.0523 73192.6 80
//