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MassBank Record: ET080606

LID_251.1754_8.2; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

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

ACCESSION: ET080606
RECORD_TITLE: LID_251.1754_8.2; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-052r-9100000000-8c296f43fd63d5106bdd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.55
  53.0386 C4H5+ 1 53.0386 0.25
  55.0543 C4H7+ 1 55.0542 0.61
  57.0699 C4H9+ 1 57.0699 0.93
  58.0652 C3H8N+ 1 58.0651 1.97
  59.0492 C3H7O+ 1 59.0491 0.66
  67.0543 C5H7+ 1 67.0542 0.94
  69.0698 C5H9+ 1 69.0699 -0.68
  79.0542 C6H7+ 1 79.0542 -0.08
  81.0699 C6H9+ 1 81.0699 0.41
  86.0965 C5H12N+ 1 86.0964 0.75
  87.0439 C4H7O2+ 1 87.0441 -2.25
  91.0542 C7H7+ 1 91.0542 -0.18
  93.07 C7H9+ 1 93.0699 1.65
  95.0493 C6H7O+ 1 95.0491 1.46
  95.0854 C7H11+ 1 95.0855 -1.65
  97.0077 C8H+ 1 97.0073 4.57
  105.0448 C6H5N2+ 1 105.0447 0.53
  105.0701 C8H9+ 1 105.0699 1.84
  107.0854 C8H11+ 1 107.0855 -0.81
  109.0649 C7H9O+ 1 109.0648 1.27
  109.1013 C8H13+ 1 109.1012 1.5
  119.0604 C7H7N2+ 1 119.0604 0.46
  120.0642 C2H8N4O2+ 1 120.0642 0.28
  121.0288 C7H5O2+ 1 121.0284 3.01
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  53.0022 931.1 16
  53.0386 2032.8 35
  55.0543 4095.6 70
  57.0699 1966.8 33
  58.0652 14363.3 247
  59.0492 23531.5 405
  67.0543 6022.6 103
  69.0698 1655.7 28
  79.0542 7362.8 126
  81.0699 4755.5 81
  86.0965 57973.6 999
  87.0439 842.1 14
  91.0542 5507.7 94
  93.07 3664.3 63
  95.0493 4733.5 81
  95.0854 3702.6 63
  97.0077 4103.2 70
  105.0448 1565.7 26
  105.0701 5052.2 87
  107.0854 1818.7 31
  109.0649 970.8 16
  109.1013 984.2 16
  119.0604 3574.3 61
  120.0642 3191.9 55
  121.0288 1145 19
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