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MassBank Record: ET131002

OCP_213.0790_13.3; LC-ESI-QFT; MS2; CE: (160-0.41mz or 15) NCE; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ET131002
RECORD_TITLE: OCP_213.0790_13.3; LC-ESI-QFT; MS2; CE: (160-0.41mz or 15) NCE; 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: substance class known (Level 3)
COMMENT: INTERNAL_ID 1310

CH$NAME: OCP_213.0790_13.3
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C10H13ClN2O
CH$EXACT_MASS: 212.0716
CH$SMILES: N/A
CH$IUPAC: N/A

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$MASS_SPECTROMETRY: COLLISION_ENERGY 160-0.41mz or 15 (mz>350) nominal units
AC$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 13.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0598
MS$FOCUSED_ION: PRECURSOR_M/Z 213.0789
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$SPLASH: splash10-0udi-6900000000-661ec0d1a7e72b9b9dfa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.5
  55.0544 C4H7+ 1 55.0542 3.33
  57.0699 C4H9+ 1 57.0699 0.76
  59.049 C3H7O+ 1 59.0491 -2.56
  65.0386 C5H5+ 1 65.0386 -0.1
  67.0544 C5H7+ 1 67.0542 2.29
  69.0699 C5H9+ 1 69.0699 0.34
  70.0652 C4H8N+ 1 70.0651 0.35
  79.0543 C6H7+ 1 79.0542 1.43
  81.0699 C6H9+ 1 81.0699 0.16
  83.0491 C5H7O+ 1 83.0491 -0.74
  83.0855 C6H11+ 1 83.0855 -0.08
  85.0286 C4H5O2+ 1 85.0284 2.17
  88.0757 C4H10NO+ 1 88.0757 0.45
  91.0543 C7H7+ 1 91.0542 1.14
  93.0699 C7H9+ 1 93.0699 0.25
  95.0491 C6H7O+ 1 95.0491 -0.01
  95.0857 C7H11+ 1 95.0855 1.72
  97.0075 C8H+ 1 97.0073 2.3
  97.0287 C2H8ClNO+ 1 97.0289 -1.89
  97.0647 C6H9O+ 1 97.0648 -0.73
  105.0696 C8H9+ 1 105.0699 -2.73
  107.0854 C8H11+ 1 107.0855 -1.09
  109.0649 C7H9O+ 2 109.0648 1.36
  111.0441 C3H10ClNO+ 1 111.0445 -3.99
  111.08 C7H11O+ 1 111.0804 -3.88
  118.0647 C8H8N+ 1 118.0651 -3.35
  119.073 C8H9N+ 1 119.073 0.75
  121.0647 C8H9O+ 2 121.0648 -0.59
  123.08 C8H11O+ 1 123.0804 -3.42
  128.0618 C10H8+ 1 128.0621 -2.04
  132.0679 C8H8N2+ 1 132.0682 -2.5
  135.0803 C9H11O+ 2 135.0804 -1.19
  137.059 C3H10ClN4+ 2 137.0589 1.02
  138.0102 C10H2O+ 2 138.01 1.55
  154.0418 C8H9ClN+ 1 154.0418 0.04
  161.1075 C10H13N2+ 1 161.1073 0.84
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  53.0386 1191.1 8
  55.0544 6480 48
  57.0699 2442.2 18
  59.049 1163.1 8
  65.0386 2367.9 17
  67.0544 12318.3 91
  69.0699 5836.8 43
  70.0652 2684.1 19
  79.0543 15879.5 118
  81.0699 7581.5 56
  83.0491 2993.2 22
  83.0855 2319.7 17
  85.0286 1540.9 11
  88.0757 13095.8 97
  91.0543 21808.7 162
  93.0699 13896.6 103
  95.0491 11786.3 87
  95.0857 2428.4 18
  97.0075 1898.1 14
  97.0287 1563.7 11
  97.0647 4975.5 37
  105.0696 6113.1 45
  107.0854 12603 93
  109.0649 8546.2 63
  111.0441 2497.3 18
  111.08 2741.5 20
  118.0647 2334 17
  119.073 1953.7 14
  121.0647 1667.1 12
  123.08 2774.9 20
  128.0618 1425.6 10
  132.0679 6449.3 48
  135.0803 1917.2 14
  137.059 1745.4 12
  138.0102 5206.2 38
  154.0418 134208.9 999
  161.1075 9706.5 72
//

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