ACCESSION: MSBNK-Eawag_Additional_Specs-ET040403
RECORD_TITLE: DCA_172.0523_8.8; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 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$SPLASH: splash10-0a4i-0900000000-168d0957f369064fd975
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.48
  67.0543 C5H7+ 1 67.0542 0.65
  69.0335 C4H5O+ 1 69.0335 -0.6
  69.0698 C5H9+ 1 69.0699 -0.53
  72.0444 C3H6NO+ 1 72.0444 -0.42
  74.0601 C3H8NO+ 1 74.06 0.27
  81.0697 C6H9+ 1 81.0699 -2.3
  83.0854 C6H11+ 1 83.0855 -2.01
  89.0708 C3H9N2O+ 1 89.0709 -1.23
  109.0647 C7H9O+ 1 109.0648 -1.02
  119.0601 C7H7N2+ 1 119.0604 -2.64
  122.0599 C7H8NO+ 1 122.06 -0.82
  128.0453 C4H6N3O2+ 1 128.0455 -1.35
  130.0499 C2H11ClN2O2+ 1 130.0504 -3.43
  136.0758 C8H10NO+ 1 136.0757 0.88
  137.0835 C8H11NO+ 1 137.0835 0.11
  154.0417 C8H9ClN+ 1 154.0418 -0.74
  155.0496 C8H10ClN+ 1 155.0496 -0.12
  172.0524 C8H11ClNO+ 1 172.0524 0.19
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.0542 1376.9 1
  67.0543 1868.8 2
  69.0335 1180.6 1
  69.0698 1459.6 1
  72.0444 6499.2 7
  74.0601 1798.7 1
  81.0697 1291.8 1
  83.0854 1147.6 1
  89.0708 5334.9 5
  109.0647 1529.8 1
  119.0601 1432.9 1
  122.0599 1739.1 1
  128.0453 4530.6 4
  130.0499 1097.8 1
  136.0758 6935.8 7
  137.0835 30128 33
  154.0417 62051.5 68
  155.0496 909710.6 999
  172.0524 6245.2 6
//