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MassBank Record: ET080601

LID_251.1754_8.2; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+

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

ACCESSION: ET080601
RECORD_TITLE: LID_251.1754_8.2; LC-ESI-QFT; MS2; CE: 15; 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 806

CH$NAME: LID_251.1754_8.2
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C14H22N2O2
CH$EXACT_MASS: 250.1681
CH$SMILES: N/A
CH$IUPAC: N/A

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 8.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 251.1754
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$SPLASH: splash10-0kur-7390000000-9ff178561cd414325b67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0335 C3H5O+ 1 57.0335 -0.72
  59.0492 C3H7O+ 1 59.0491 1.16
  73.0285 C3H5O2+ 1 73.0284 1.97
  86.0965 C5H12N+ 1 86.0964 0.28
  87.0441 C4H7O2+ 1 87.0441 0.28
  89.0598 C4H9O2+ 1 89.0597 1.17
  101.0598 C5H9O2+ 1 101.0597 1.03
  107.0852 C8H11+ 1 107.0855 -2.68
  109.1014 C8H13+ 1 109.1012 2.05
  117.0911 C6H13O2+ 1 117.091 0.97
  119.0853 C9H11+ 1 119.0855 -2.16
  133.1013 C10H13+ 1 133.1012 0.85
  137.0963 C9H13O+ 1 137.0961 1.74
  150.0549 C8H8NO2+ 1 150.055 -0.1
  191.1794 C14H23+ 1 191.1794 -0.04
  206.117 C12H16NO2+ 1 206.1176 -2.6
  233.1658 C14H21N2O+ 1 233.1648 4.16
  251.1763 C14H23N2O2+ 1 251.1754 3.72
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0335 3943.8 57
  59.0492 61059.1 889
  73.0285 1817.3 26
  86.0965 24872.3 362
  87.0441 4083.7 59
  89.0598 1607.4 23
  101.0598 1425.5 20
  107.0852 911.3 13
  109.1014 1135.1 16
  117.0911 34945.1 508
  119.0853 932.3 13
  133.1013 1157.7 16
  137.0963 1202 17
  150.0549 4086.2 59
  191.1794 8702.7 126
  206.117 1112.7 16
  233.1658 68604 999
  251.1763 54681.9 796
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