ACCESSION: MSBNK-Eawag_Additional_Specs-ET161503
RECORD_TITLE: PRI_261.1236_16.6; 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 1615

CH$NAME: PRI_261.1236_16.6
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₄H₁₆N₂O₃
CH$EXACT_MASS: 260.1161
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 16.6 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 261.1234
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$SPLASH: splash10-0ufr-2960000000-aa73d066778457136b51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0701 C4H9+ 1 57.0699 4.61
  67.0542 C5H7+ 1 67.0542 0.35
  69.0336 C4H5O+ 1 69.0335 1.14
  69.07 C5H9+ 1 69.0699 2.22
  81.0699 C6H9+ 1 81.0699 0.66
  83.0854 C6H11+ 1 83.0855 -1.04
  87.044 C4H7O2+ 1 87.0441 -0.18
  91.0543 C7H7+ 1 91.0542 0.37
  93.0699 C7H9+ 1 93.0699 0.57
  95.0855 C7H11+ 1 95.0855 -0.6
  97.065 C6H9O+ 1 97.0648 2.56
  105.07 C8H9+ 1 105.0699 1.65
  119.0856 C9H11+ 1 119.0855 0.45
  132.0685 C8H8N2+ 1 132.0682 1.9
  144.0686 C9H8N2+ 1 144.0682 2.85
  145.0757 C9H9N2+ 1 145.076 -2.03
  149.0236 C8H5O3+ 1 149.0233 1.67
  160.0629 C9H8N2O+ 1 160.0631 -1.09
  174.0788 C10H10N2O+ 1 174.0788 0.49
  175.0868 C10H11N2O+ 1 175.0866 1.03
  186.0787 C11H10N2O+ 1 186.0788 -0.35
  201.1023 C12H13N2O+ 1 201.1022 0.45
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  57.0701 1134.9 18
  67.0542 1403.3 22
  69.0336 6327.6 102
  69.07 2075.6 33
  81.0699 1604.9 26
  83.0854 1820.7 29
  87.044 2791.8 45
  91.0543 1881 30
  93.0699 1584.5 25
  95.0855 2582.6 41
  97.065 1754.5 28
  105.07 1684.8 27
  119.0856 1407.7 22
  132.0685 2067.9 33
  144.0686 1992.6 32
  145.0757 1846.8 29
  149.0236 6863.5 111
  160.0629 3213.6 52
  174.0788 10665.7 173
  175.0868 46651.1 757
  186.0787 7339.4 119
  201.1023 61515.4 999
//