ACCESSION: MSBNK-Eawag_Additional_Specs-ET130104
RECORD_TITLE: OCP_239.0946_17.0; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0udi-0900000000-739fcafd5c2cb34d7c87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0544 C5H7+ 1 67.0542 2.29
70.0652 C4H8N+ 1 70.0651 1.2
91.0544 C7H7+ 1 91.0542 1.68
105.0697 C8H9+ 1 105.0699 -1.3
112.0758 C6H10NO+ 2 112.0757 1.07
118.0652 C8H8N+ 1 118.0651 0.88
119.0732 C8H9N+ 1 119.073 2.35
119.0855 C9H11+ 1 119.0855 0.2
123.0804 C8H11O+ 2 123.0804 -0.17
140.0255 C10H4O+ 2 140.0257 -1.12
154.042 C8H9ClN+ 2 154.0418 1.02
195.0682 C10H12ClN2+ 1 195.0684 -0.94
196.0527 C10H11ClNO+ 1 196.0524 1.54
197.0842 C10H14ClN2+ 1 197.084 1
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
67.0544 2236.6 18
70.0652 17192 139
91.0544 2635.7 21
105.0697 1390.6 11
112.0758 38597.2 313
118.0652 10539 85
119.0732 24606.9 200
119.0855 1998.6 16
123.0804 2100.4 17
140.0255 1263.7 10
154.042 122879.8 999
195.0682 5370.9 43
196.0527 16013 130
197.0842 38675 314
//
