ACCESSION: MSBNK-Eawag_Additional_Specs-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, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0zfr-0900000000-8452470cff474ed95b63
PK$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
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