ACCESSION: MSBNK-Eawag_Additional_Specs-ET130603
RECORD_TITLE: OCP_283.0845_16.2; 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 1306

CH$NAME: OCP_283.0845_16.2
CH$NAME: N-malonyl-o-Chloropiperarzine
CH$NAME: 3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₃H₁₅ClN₂O₃
CH$EXACT_MASS: 282.0771
CH$SMILES: OC(=O)CC(=O)N1CCN(CC1)c1ccccc1Cl
CH$IUPAC: InChI=1S/C13H15ClN2O3/c14-10-3-1-2-4-11(10)15-5-7-16(8-6-15)12(17)9-13(18)19/h1-4H,5-9H2,(H,18,19)
CH$LINK: PUBCHEM CID:62230060
CH$LINK: INCHIKEY XHCNVUPFYLKTEJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40891570

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 16.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 214.0896
MS$FOCUSED_ION: PRECURSOR_M/Z 283.0844
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$SPLASH: splash10-0002-0910000000-01d348d5de2502478f48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0649 C4H8N+ 1 70.0651 -3.65
  112.0756 C6H10NO+ 1 112.0757 -0.98
  119.0731 C8H9N+ 1 119.073 1.09
  154.0418 C8H9ClN+ 2 154.0418 0.24
  181.0521 C12H7NO+ 2 181.0522 -0.42
  194.0605 C10H11ClN2+ 2 194.0605 -0.09
  196.0528 C10H11ClNO+ 2 196.0524 2.31
  197.0841 C10H14ClN2+ 2 197.084 0.39
  223.0633 C11H12ClN2O+ 1 223.0633 -0.03
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  70.0649 2416.6 19
  112.0756 6420.3 50
  119.0731 2356.7 18
  154.0418 37803.6 297
  181.0521 1849.2 14
  194.0605 1853.2 14
  196.0528 5802.4 45
  197.0841 126975.8 999
  223.0633 38138.4 300
//