ACCESSION: MSBNK-Eawag_Additional_Specs-ET130106
RECORD_TITLE: OCP_239.0946_17.0; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-014i-1900000000-f410db2819882764d96e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -1.29
  70.0652 C4H8N+ 1 70.0651 0.35
  79.0543 C6H7+ 1 79.0542 0.42
  91.0542 C7H7+ 1 91.0542 0.04
  112.0755 C6H10NO+ 1 112.0757 -1.7
  117.0572 C8H7N+ 1 117.0573 -0.77
  118.0652 C8H8N+ 1 118.0651 0.54
  119.073 C8H9N+ 1 119.073 0.58
  123.0807 C8H11O+ 2 123.0804 2.1
  140.0257 C10H4O+ 2 140.0257 0.46
  154.0419 C8H9ClN+ 2 154.0418 0.89
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  67.0541 1593.8 26
  70.0652 10851.2 180
  79.0543 2176.7 36
  91.0542 11576.5 192
  112.0755 2495.8 41
  117.0572 1659.2 27
  118.0652 60063.8 999
  119.073 45178.9 751
  123.0807 1454.7 24
  140.0257 2702.9 44
  154.0419 44283.5 736
//