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MassBank Record: ET080605

LID_251.1754_8.2; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

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

ACCESSION: ET080605
RECORD_TITLE: LID_251.1754_8.2; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-052r-9100000000-d4a888e053f1948a94c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0024 C3HO+ 1 53.0022 3.75
  53.0386 C4H5+ 1 53.0386 0.82
  55.0542 C4H7+ 1 55.0542 0.06
  57.0336 C3H5O+ 1 57.0335 1.21
  57.0699 C4H9+ 1 57.0699 -0.29
  58.0652 C3H8N+ 1 58.0651 0.42
  59.0492 C3H7O+ 1 59.0491 0.83
  67.0544 C5H7+ 1 67.0542 1.99
  69.0699 C5H9+ 1 69.0699 -0.1
  73.0285 C3H5O2+ 1 73.0284 1.02
  79.0542 C6H7+ 1 79.0542 -0.34
  81.0699 C6H9+ 1 81.0699 0.29
  84.0807 C5H10N+ 1 84.0808 -0.31
  86.0965 C5H12N+ 1 86.0964 0.63
  87.0441 C4H7O2+ 1 87.0441 0.39
  91.0542 C7H7+ 1 91.0542 0.04
  93.0702 C7H9+ 1 93.0699 3.37
  95.0492 C6H7O+ 1 95.0491 0.51
  95.0857 C7H11+ 1 95.0855 2.24
  97.0077 C8H+ 1 97.0073 4.37
  105.0449 C6H5N2+ 1 105.0447 1.96
  105.0698 C8H9+ 1 105.0699 -1.02
  107.0854 C8H11+ 1 107.0855 -1.28
  109.1015 C8H13+ 1 109.1012 3.24
  119.0606 C7H7N2+ 1 119.0604 2.06
  119.0858 C9H11+ 1 119.0855 2.63
  120.0642 C2H8N4O2+ 1 120.0642 0.44
  121.0282 C7H5O2+ 1 121.0284 -1.62
  121.1015 C9H13+ 1 121.1012 2.75
  135.1172 C10H15+ 1 135.1168 2.91
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  53.0024 846.3 10
  53.0386 1277.8 16
  55.0542 4777.3 59
  57.0336 819.1 10
  57.0699 1049.5 13
  58.0652 10004.5 125
  59.0492 32316.5 405
  67.0544 6469.8 81
  69.0699 2047.5 25
  73.0285 1552.5 19
  79.0542 4406.4 55
  81.0699 4479.5 56
  84.0807 1078.7 13
  86.0965 79612.4 999
  87.0441 1433.2 17
  91.0542 5069 63
  93.0702 3902.4 48
  95.0492 4676 58
  95.0857 6196.6 77
  97.0077 1415.3 17
  105.0449 1682.9 21
  105.0698 3617.3 45
  107.0854 1567.3 19
  109.1015 1616.3 20
  119.0606 1834.6 23
  119.0858 3534.3 44
  120.0642 3503 43
  121.0282 1086.9 13
  121.1015 3349 42
  135.1172 1248.7 15
//

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