ACCESSION: MSBNK-Eawag_Additional_Specs-ET130105
RECORD_TITLE: OCP_239.0946_17.0; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-0uxr-1900000000-d884c8c91fe2323daa86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 1.24
  70.0651 C4H8N+ 1 70.0651 0.2
  79.0541 C6H7+ 1 79.0542 -2.23
  91.0542 C7H7+ 1 91.0542 -0.84
  93.0699 C7H9+ 1 93.0699 -0.18
  105.0698 C8H9+ 1 105.0699 -0.83
  112.0758 C6H10NO+ 2 112.0757 0.89
  117.0571 C8H7N+ 1 117.0573 -1.71
  118.0651 C8H8N+ 1 118.0651 -0.47
  119.0731 C8H9N+ 1 119.073 1.09
  154.0419 C8H9ClN+ 2 154.0418 0.3
  196.0533 C10H11ClNO+ 1 196.0524 4.75
  197.0837 C10H14ClN2+ 1 197.084 -1.59
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  67.0543 1932.8 19
  70.0651 17685.2 177
  79.0541 1541.6 15
  91.0542 7576.9 75
  93.0699 2154.6 21
  105.0698 2147 21
  112.0758 14636.6 146
  117.0571 2210.8 22
  118.0651 32173 322
  119.0731 54733.8 548
  154.0419 99635.5 999
  196.0533 1332.3 13
  197.0837 7332.4 73
//