ACCESSION: MSBNK-Eawag_Additional_Specs-ET130206
RECORD_TITLE: OCP_297.1002_16.5; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 16.3 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$SPLASH: splash10-014i-3900000000-1e2f4208197dffe5b9e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.018 C3H3O+ 1 55.0178 2.71
  55.0543 C4H7+ 1 55.0542 1.7
  56.0497 C3H6N+ 1 56.0495 3.82
  67.0542 C5H7+ 1 67.0542 -1.14
  68.0494 C4H6N+ 1 68.0495 -0.38
  70.0288 C3H4NO+ 1 70.0287 0.85
  70.065 C4H8N+ 1 70.0651 -1.08
  73.0284 C3H5O2+ 1 73.0284 -0.49
  79.0546 C6H7+ 1 79.0542 4.47
  85.0281 C4H5O2+ 1 85.0284 -3.24
  91.0541 C7H7+ 1 91.0542 -0.95
  92.0621 C7H8+ 1 92.0621 0.63
  95.0491 C6H7O+ 1 95.0491 -0.85
  98.06 C5H8NO+ 1 98.06 -0.41
  101.0235 C4H5O3+ 1 101.0233 2.07
  117.0573 C8H7N+ 1 117.0573 -0.18
  118.0651 C8H8N+ 1 118.0651 0.04
  119.073 C8H9N+ 1 119.073 0.33
  126.0552 C6H8NO2+ 2 126.055 1.86
  130.0652 C9H8N+ 1 130.0651 0.96
  132.0809 C9H10N+ 1 132.0808 0.64
  138.0105 C7H5ClN+ 2 138.0105 0.12
  139.0058 C6H4ClN2+ 2 139.0058 0.42
  140.0262 C7H7ClN+ 2 140.0262 -0.02
  143.0729 C10H9N+ 1 143.073 -0.28
  144.0808 C10H10N+ 1 144.0808 0.17
  152.0261 C8H7ClN+ 2 152.0262 -0.35
  154.0419 C8H9ClN+ 2 154.0418 0.3
  166.0417 C9H9ClN+ 2 166.0418 -0.68
  167.0367 C8H8ClN2+ 2 167.0371 -2.11
  181.0525 C9H10ClN2+ 2 181.0527 -1.28
  194.0607 C10H11ClN2+ 2 194.0605 0.63
  195.0683 C10H12ClN2+ 2 195.0684 -0.12
  197.0845 C10H14ClN2+ 1 197.084 2.63
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  55.018 46463.4 349
  55.0543 2884.6 21
  56.0497 14818.8 111
  67.0542 2154.4 16
  68.0494 1840.8 13
  70.0288 22763.7 171
  70.065 9858.4 74
  73.0284 41719 313
  79.0546 2618.7 19
  85.0281 1272.7 9
  91.0541 20857.6 156
  92.0621 3410.6 25
  95.0491 3418.6 25
  98.06 6538.5 49
  101.0235 11810.5 88
  117.0573 14714.9 110
  118.0651 132904.2 999
  119.073 102072.4 767
  126.0552 1521.8 11
  130.0652 5895.2 44
  132.0809 2871.1 21
  138.0105 48732.5 366
  139.0058 14812 111
  140.0262 21224.9 159
  143.0729 3379.9 25
  144.0808 2233.7 16
  152.0261 2444.4 18
  154.0419 110781 832
  166.0417 9024.1 67
  167.0367 2865.2 21
  181.0525 9981.9 75
  194.0607 2350 17
  195.0683 2548.3 19
  197.0845 2930 22
//