MassBank Record: ET040403



 DCA_172.0523_8.8; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: 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, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
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: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column AC$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: 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 //