ACCESSION: MSBNK-Eawag_Additional_Specs-ET130303
RECORD_TITLE: OCP_295.0845_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 1303

CH$NAME: OCP_295.0845_17.0
CH$NAME: N-fumaryl-o-Chloropiperarzine
CH$NAME: (E)-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₄H₁₅ClN₂O₃
CH$EXACT_MASS: 294.0771
CH$SMILES: OC(=O)\C=C\C(=O)N1CCN(CC1)c1ccccc1Cl
CH$IUPAC: InChI=1S/C14H15ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-6H,7-10H2,(H,19,20)/b6-5+
CH$LINK: PUBCHEM CID:17279890
CH$LINK: INCHIKEY AXXAWJZEEQXNHQ-AATRIKPKSA-N
CH$LINK: CHEMSPIDER 23371805
CH$LINK: COMPTOX DTXSID70891568

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

MS$FOCUSED_ION: BASE_PEAK 60.0809
MS$FOCUSED_ION: PRECURSOR_M/Z 295.0844
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$SPLASH: splash10-0uk9-1920000000-c3f5e6cdc2c6e24cd617
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.68
  70.0652 C4H8N+ 1 70.0651 1.35
  71.0126 C3H3O2+ 1 71.0128 -2.05
  94.065 C6H8N+ 1 94.0651 -1.76
  96.0443 C5H6NO+ 1 96.0444 -1.04
  98.0601 C5H8NO+ 2 98.06 0.3
  99.0078 C4H3O3+ 2 99.0077 0.91
  118.0652 C8H8N+ 1 118.0651 0.54
  119.0732 C8H9N+ 1 119.073 1.76
  122.06 C7H8NO+ 2 122.06 -0.08
  132.0681 C8H8N2+ 1 132.0682 -1.06
  140.0706 C7H10NO2+ 2 140.0706 0.18
  142.0499 C6H8NO3+ 2 142.0499 0.5
  150.0551 C8H8NO2+ 2 150.055 1.17
  154.0419 C8H9ClN+ 2 154.0418 0.69
  161.1071 C10H13N2+ 1 161.1073 -1.46
  168.0656 C8H10NO3+ 2 168.0655 0.42
  195.0686 C10H12ClN2+ 2 195.0684 1.37
  197.084 C10H14ClN2+ 2 197.084 -0.01
  252.0423 C12H11ClNO3+ 1 252.0422 0.53
  295.0839 C14H16ClN2O3+ 1 295.0844 -1.58
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.0023 9199.1 48
  70.0652 2295.5 12
  71.0126 3390.9 17
  94.065 2723.6 14
  96.0443 6608.4 34
  98.0601 2080 10
  99.0078 62403.5 329
  118.0652 5966.2 31
  119.0732 20412.8 107
  122.06 189436.9 999
  132.0681 2661 14
  140.0706 44632.1 235
  142.0499 15358.8 80
  150.0551 26058.7 137
  154.0419 107183 565
  161.1071 5242.8 27
  168.0656 33978.6 179
  195.0686 7754.6 40
  197.084 35313.6 186
  252.0423 132018.5 696
  295.0839 2310.7 12
//