MassBank Record: ET040401



 DCA_172.0523_8.8; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: 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, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$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$SPLASH: splash10-0a4i-0900000000-eed6b19176f8aac0eafa PK$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 //