MassBank Record: ET040404



 DCA_172.0523_8.8; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET040404
RECORD_TITLE: DCA_172.0523_8.8; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$SPLASH: splash10-0a4i-0900000000-ca1d1a23525845c5ce2e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0541 C4H7+ 1 55.0542 -2.3 57.0698 C4H9+ 1 57.0699 -0.99 58.0651 C3H8N+ 1 58.0651 -0.27 67.0541 C5H7+ 1 67.0542 -1.59 69.0698 C5H9+ 1 69.0699 -1.69 72.0445 C3H6NO+ 1 72.0444 0.97 83.0854 C6H11+ 1 83.0855 -1.53 89.0708 C3H9N2O+ 1 89.0709 -1.45 91.0541 C7H7+ 1 91.0542 -0.95 95.0487 C6H7O+ 1 95.0491 -4.22 122.0601 C7H8NO+ 1 122.06 0.24 128.046 C4H6N3O2+ 1 128.0455 4.19 136.0757 C8H10NO+ 1 136.0757 -0.15 137.0836 C8H11NO+ 1 137.0835 0.91 154.0418 C8H9ClN+ 1 154.0418 -0.35 155.0496 C8H10ClN+ 1 155.0496 -0.38 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 55.0541 3853 5 57.0698 1168.7 1 58.0651 1737.7 2 67.0541 4768.3 7 69.0698 1658.6 2 72.0445 8811.5 13 83.0854 1021.3 1 89.0708 1439 2 91.0541 4260.8 6 95.0487 1246.1 1 122.0601 7054.2 10 128.046 1569.5 2 136.0757 8529.9 12 137.0836 19128.6 28 154.0418 308890.9 466 155.0496 662013.2 999 //