ACCESSION: MSBNK-Eawag_Additional_Specs-ET130203
RECORD_TITLE: OCP_297.1002_16.5; 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 Identification confirmed with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1302

CH$NAME: OCP_297.1002_16.5
CH$NAME: N-succinyl-o-Chloropiperarzine
CH$NAME: 4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₄H₁₇ClN₂O₃
CH$EXACT_MASS: 296.0928
CH$SMILES: OC(=O)CCC(=O)N1CCN(CC1)c1ccccc1Cl
CH$IUPAC: InChI=1S/C14H17ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-4H,5-10H2,(H,19,20)
CH$LINK: PUBCHEM CID:28830401
CH$LINK: INCHIKEY FMKKWAHJJLLAOW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24285690
CH$LINK: COMPTOX DTXSID10891567

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 16.3 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 297.1
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$SPLASH: splash10-0f92-1940000000-044acc358f35803b8384
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.43
  55.0543 C4H7+ 1 55.0542 1.51
  56.0496 C3H6N+ 1 56.0495 2.93
  70.0651 C4H8N+ 1 70.0651 -0.22
  73.0284 C3H5O2+ 1 73.0284 0.19
  85.0284 C4H5O2+ 1 85.0284 0.4
  98.0601 C5H8NO+ 2 98.06 0.4
  101.0234 C4H5O3+ 1 101.0233 0.39
  118.0653 C8H8N+ 1 118.0651 1.73
  119.0729 C8H9N+ 1 119.073 -0.51
  124.0757 C7H10NO+ 2 124.0757 -0.16
  126.0549 C6H8NO2+ 2 126.055 -0.2
  138.0105 C7H5ClN+ 2 138.0105 -0.17
  140.0262 C7H7ClN+ 2 140.0262 0.33
  154.0419 C8H9ClN+ 2 154.0418 0.5
  166.0417 C9H9ClN+ 2 166.0418 -0.68
  167.0366 C8H8ClN2+ 2 167.0371 -2.59
  170.0812 C8H12NO3+ 2 170.0812 0
  178.0418 C10H9ClN+ 2 178.0418 -0.08
  180.0573 C10H11ClN+ 2 180.0575 -1.13
  181.0531 C9H10ClN2+ 1 181.0527 2.36
  194.0607 C10H11ClN2+ 2 194.0605 0.63
  195.0685 C10H12ClN2+ 2 195.0684 0.5
  197.084 C10H14ClN2+ 2 197.084 0.04
  208.0526 C11H11ClNO+ 2 208.0524 1.31
  209.0831 C14H11NO+ 2 209.0835 -1.84
  220.0762 C12H13ClN2+ 1 220.0762 0.01
  221.0845 C12H14ClN2+ 1 221.084 2.2
  223.0633 C11H12ClN2O+ 2 223.0633 0.06
  251.0947 C13H16ClN2O+ 1 251.0946 0.41
  254.0573 C12H13ClNO3+ 1 254.0578 -2.15
  261.0778 C14H14ClN2O+ 1 261.0789 -4.16
  279.0896 C14H16ClN2O2+ 1 279.0895 0.28
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  55.0179 12509.3 47
  55.0543 2867.9 10
  56.0496 3490 13
  70.0651 9962.3 37
  73.0284 19642.1 74
  85.0284 21737 81
  98.0601 60230.7 227
  101.0234 72267.8 272
  118.0653 3268.1 12
  119.0729 14956.1 56
  124.0757 25817.9 97
  126.0549 176134 664
  138.0105 6648.5 25
  140.0262 18288.5 68
  154.0419 102281.9 385
  166.0417 10281.7 38
  167.0366 2027.6 7
  170.0812 19601.5 73
  178.0418 2789.8 10
  180.0573 6951.2 26
  181.0531 22093.7 83
  194.0607 47475.8 179
  195.0685 240604.6 907
  197.084 207680 783
  208.0526 47602.7 179
  209.0831 1643.7 6
  220.0762 8171.4 30
  221.0845 2430.8 9
  223.0633 27088 102
  251.0947 110533.8 416
  254.0573 16369.5 61
  261.0778 2645.5 9
  279.0896 264822.5 999
//