MassBank Record: ET040405



 DCA_172.0523_8.8; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET040405
RECORD_TITLE: DCA_172.0523_8.8; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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$SPLASH: splash10-0zfr-0900000000-8452470cff474ed95b63 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0543 C4H7+ 1 55.0542 0.79 56.0493 C3H6N+ 1 56.0495 -2.78 57.0699 C4H9+ 1 57.0699 -0.12 58.065 C3H8N+ 1 58.0651 -1.99 67.0541 C5H7+ 1 67.0542 -2.63 69.0698 C5H9+ 1 69.0699 -1.4 72.0443 C3H6NO+ 1 72.0444 -1.81 81.0695 C6H9+ 1 81.0699 -4.89 91.0543 C7H7+ 1 91.0542 0.37 94.065 C6H8N+ 1 94.0651 -1.02 95.0491 C6H7O+ 1 95.0491 -0.12 112.0072 C6H5Cl+ 1 112.0074 -1.87 118.065 C8H8N+ 1 118.0651 -0.9 119.0729 C8H9N+ 1 119.073 -0.51 122.06 C7H8NO+ 1 122.06 -0.58 128.0456 C4H6N3O2+ 1 128.0455 1.38 136.0757 C8H10NO+ 1 136.0757 0.07 137.0835 C8H11NO+ 1 137.0835 0.03 138.0102 C7H5ClN+ 1 138.0105 -2.41 139.018 C7H6ClN+ 1 139.0183 -2.51 154.0418 C8H9ClN+ 1 154.0418 -0.02 155.0496 C8H10ClN+ 1 155.0496 -0.31 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 55.0543 6097 9 56.0493 1395.7 2 57.0699 1439.2 2 58.065 1079.6 1 67.0541 5262.8 8 69.0698 1444.9 2 72.0443 11744.1 18 81.0695 1052.3 1 91.0543 6810.2 10 94.065 1578.5 2 95.0491 1809.4 2 112.0072 941.9 1 118.065 5837.3 8 119.0729 7215.5 11 122.06 10461.7 16 128.0456 1049.6 1 136.0757 10256.2 15 137.0835 8472.1 12 138.0102 1515.3 2 139.018 4348.7 6 154.0418 651441.7 999 155.0496 328658.8 504 //