ACCESSION: MSBNK-Eawag_Additional_Specs-ET130805
RECORD_TITLE: OCP_211.0633_15.3; 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 1308
CH$NAME: OCP_211.0633_15.3
CH$NAME: 1-(2-Chlorophenyl)piperazin-2-one
CH$NAME: 1-(2-chlorophenyl)piperazin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C10H11ClN2O
CH$EXACT_MASS: 210.0560
CH$SMILES: N/A
CH$IUPAC: N/A
CH$LINK: CAS
197967-66-1
AC$INSTRUMENT: Q Exactive 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$CHROMATOGRAPHY: RETENTION_TIME 15.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 60.0809
MS$FOCUSED_ION: PRECURSOR_M/Z 211.0633
MS$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: splash10-00kf-2900000000-667e081d74dbdf7ab2f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0445 C3H6NO+ 1 72.0444 1.66
79.054 C6H7+ 1 79.0542 -2.99
81.07 C6H9+ 1 81.0699 1.52
91.0543 C7H7+ 1 91.0542 1.35
93.0698 C7H9+ 1 93.0699 -0.39
95.0491 C6H7O+ 1 95.0491 -0.12
95.0853 C7H11+ 1 95.0855 -2.17
105.0448 C6H5N2+ 1 105.0447 0.53
107.0853 C8H11+ 1 107.0855 -2.49
109.0645 C7H9O+ 1 109.0648 -3.04
118.0653 C8H8N+ 1 118.0651 1.31
119.073 C8H9N+ 1 119.073 0.67
123.0805 C8H11O+ 1 123.0804 0.31
125.015 C7H6Cl+ 1 125.0153 -1.79
138.0106 C7H5ClN+ 2 138.0105 0.92
140.0262 C7H7ClN+ 2 140.0262 0.12
154.0417 C8H9ClN+ 1 154.0418 -0.61
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
72.0445 11288.5 226
79.054 1285.6 25
81.07 5051.6 101
91.0543 2752.9 55
93.0698 1803.7 36
95.0491 4733.2 95
95.0853 1978.8 39
105.0448 1242.9 24
107.0853 1654.4 33
109.0645 1411.5 28
118.0653 14011.3 281
119.073 10861.1 218
123.0805 1465.4 29
125.015 2192.8 44
138.0106 2493 50
140.0262 49719.1 999
154.0417 13523.8 271
//
