ACCESSION: MSBNK-Eawag_Additional_Specs-ET130205
RECORD_TITLE: OCP_297.1002_16.5; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0uxr-2900000000-37c47b5d1c0f955972cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.018 C3H3O+ 1 55.0178 3.07
  55.0543 C4H7+ 1 55.0542 1.88
  56.0496 C3H6N+ 1 56.0495 1.68
  68.0495 C4H6N+ 1 68.0495 -0.08
  70.0288 C3H4NO+ 1 70.0287 0.57
  70.0651 C4H8N+ 1 70.0651 -0.51
  73.0284 C3H5O2+ 1 73.0284 0.06
  82.065 C5H8N+ 1 82.0651 -1.9
  85.0284 C4H5O2+ 1 85.0284 -0.66
  91.0541 C7H7+ 1 91.0542 -1.39
  92.0619 C7H8+ 1 92.0621 -1.1
  98.0601 C5H8NO+ 2 98.06 0.81
  101.0233 C4H5O3+ 1 101.0233 -0.3
  117.0572 C8H7N+ 1 117.0573 -0.52
  118.0652 C8H8N+ 1 118.0651 0.71
  119.073 C8H9N+ 1 119.073 0.16
  124.0755 C7H10NO+ 1 124.0757 -1.61
  126.055 C6H8NO2+ 2 126.055 0.36
  130.0651 C9H8N+ 1 130.0651 -0.35
  132.0809 C9H10N+ 1 132.0808 1.09
  138.0104 C7H5ClN+ 2 138.0105 -0.6
  139.0057 C6H4ClN2+ 2 139.0058 -0.59
  140.0261 C7H7ClN+ 2 140.0262 -0.1
  143.0729 C10H9N+ 1 143.073 -0.07
  144.0807 C10H10N+ 1 144.0808 -0.32
  152.0259 C8H7ClN+ 2 152.0262 -1.6
  154.0419 C8H9ClN+ 2 154.0418 0.3
  160.0995 C10H12N2+ 1 160.0995 -0.06
  166.0418 C9H9ClN+ 2 166.0418 -0.14
  167.0375 C8H8ClN2+ 1 167.0371 2.44
  178.0426 C10H9ClN+ 1 178.0418 4.31
  180.0573 C10H11ClN+ 2 180.0575 -0.8
  181.0528 C9H10ClN2+ 2 181.0527 0.43
  194.0601 C10H11ClN2+ 2 194.0605 -2.2
  195.068 C13H9NO+ 2 195.0679 0.95
  197.0839 C10H14ClN2+ 2 197.084 -0.32
  220.076 C12H13ClN2+ 1 220.0762 -0.9
  223.0635 C11H12ClN2O+ 2 223.0633 1
  251.0955 C13H16ClN2O+ 1 251.0946 3.79
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  55.018 47980.3 226
  55.0543 7079.9 33
  56.0496 14893.6 70
  68.0495 3097.5 14
  70.0288 25777 121
  70.0651 20290.9 95
  73.0284 62887.2 297
  82.065 3121.2 14
  85.0284 8381.2 39
  91.0541 9828.1 46
  92.0619 2543.4 12
  98.0601 22350.9 105
  101.0233 22768.3 107
  117.0572 9502.9 44
  118.0652 70006.3 330
  119.073 101852 481
  124.0755 9314.6 44
  126.055 15817.1 74
  130.0651 2480.4 11
  132.0809 3017.7 14
  138.0104 48733.7 230
  139.0057 8201 38
  140.0261 27628.8 130
  143.0729 3488.8 16
  144.0807 5774.7 27
  152.0259 2824 13
  154.0419 211403.2 999
  160.0995 2114.9 9
  166.0418 30933 146
  167.0375 11774.3 55
  178.0426 10132.2 47
  180.0573 2636.6 12
  181.0528 27448.7 129
  194.0601 12994.2 61
  195.068 17976 84
  197.0839 27883 131
  220.076 2927.5 13
  223.0635 14702.3 69
  251.0955 1602.1 7
//