ACCESSION: MSBNK-Eawag_Additional_Specs-ET130103
RECORD_TITLE: OCP_239.0946_17.0; LC-ESI-QFT; MS2; CE: 45; 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: most likely structure (Level 3)
COMMENT: INTERNAL_ID 1301
CH$NAME: OCP_239.0946_17.0
CH$NAME: N-acetyl-o-Chloropiperarzine
CH$NAME: 1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C12H15ClN2O
CH$EXACT_MASS: 238.0873
CH$SMILES: CC(=O)N1CCN(CC1)c1ccccc1Cl
CH$IUPAC: InChI=1S/C12H15ClN2O/c1-10(16)14-6-8-15(9-7-14)12-5-3-2-4-11(12)13/h2-5H,6-9H2,1H3
CH$LINK: PUBCHEM
CID:258328
CH$LINK: INCHIKEY
LBSHKCUTMCYUOW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
226679
CH$LINK: COMPTOX
DTXSID50891566
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 16.8 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 239.0946
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$SPLASH: splash10-0002-0900000000-da316565d52dc9d3736e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.65
93.0702 C7H9+ 1 93.0699 3.04
112.0758 C6H10NO+ 2 112.0757 0.89
118.0648 C8H8N+ 1 118.0651 -2.67
119.073 C8H9N+ 1 119.073 0.25
119.0854 C9H11+ 1 119.0855 -1.15
123.0804 C8H11O+ 2 123.0804 -0.5
154.0419 C8H9ClN+ 2 154.0418 0.5
195.068 C10H12ClN2+ 1 195.0684 -1.55
196.0525 C10H11ClNO+ 1 196.0524 0.52
197.0842 C10H14ClN2+ 1 197.084 0.9
239.0953 C12H16ClN2O+ 1 239.0946 3.19
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
70.0651 7888 67
93.0702 1301.7 11
112.0758 74160.3 630
118.0648 1518 12
119.073 6107.2 51
119.0854 1616.3 13
123.0804 2623.7 22
154.0419 69669.3 591
195.068 1604.4 13
196.0525 53297.9 452
197.0842 117588.3 999
239.0953 2741.2 23
//
