ACCESSION: MSBNK-Eawag_Additional_Specs-ET040402
RECORD_TITLE: DCA_172.0523_8.8; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-cd321a1bc981d862733d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0544 C5H7+ 1 67.0542 1.99
  69.0337 C4H5O+ 1 69.0335 3.75
  69.0701 C5H9+ 1 69.0699 3.81
  72.0445 C3H6NO+ 1 72.0444 1.94
  74.0603 C3H8NO+ 1 74.06 2.97
  89.0711 C3H9N2O+ 1 89.0709 1.92
  95.0494 C6H7O+ 2 95.0491 2.62
  99.0807 C6H11O+ 1 99.0804 2.11
  119.0608 C7H7N2+ 1 119.0604 3.4
  128.0457 C4H6N3O2+ 1 128.0455 2.09
  130.0507 C2H11ClN2O2+ 1 130.0504 2.49
  136.0757 C8H10NO+ 1 136.0757 0.07
  137.0835 C8H11NO+ 1 137.0835 0.03
  154.0414 C8H9ClN+ 1 154.0418 -2.42
  155.0496 C8H10ClN+ 1 155.0496 0.01
  172.0523 C8H11ClNO+ 1 172.0524 -0.51
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  67.0544 1002.4 1
  69.0337 1460.7 1
  69.0701 1241 1
  72.0445 3339.1 3
  74.0603 992.4 1
  89.0711 5559.4 5
  95.0494 956 1
  99.0807 3493.2 3
  119.0608 1770.3 1
  128.0457 983.8 1
  130.0507 1693.2 1
  136.0757 8407.9 9
  137.0835 40496.9 43
  154.0414 10267.5 11
  155.0496 926495.9 999
  172.0523 70056 75
//