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MassBank Record: ET080604

LID_251.1754_8.2; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

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

ACCESSION: ET080604
RECORD_TITLE: LID_251.1754_8.2; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-000i-9100000000-abe8c2e93720712875f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -2.95
  55.0542 C4H7+ 1 55.0542 -0.12
  57.0336 C3H5O+ 1 57.0335 1.38
  57.0698 C4H9+ 1 57.0699 -1.17
  58.065 C3H8N+ 1 58.0651 -1.82
  59.0492 C3H7O+ 1 59.0491 1.33
  67.0543 C5H7+ 1 67.0542 0.65
  69.0698 C5H9+ 1 69.0699 -0.53
  73.0283 C3H5O2+ 1 73.0284 -1.72
  79.0542 C6H7+ 1 79.0542 -0.84
  81.0699 C6H9+ 1 81.0699 0.16
  84.0809 C5H10N+ 1 84.0808 1.95
  86.0965 C5H12N+ 1 86.0964 0.63
  87.0439 C4H7O2+ 1 87.0441 -1.68
  91.0543 C7H7+ 1 91.0542 0.48
  93.0701 C7H9+ 1 93.0699 2.08
  95.0491 C6H7O+ 1 95.0491 -0.85
  95.0855 C7H11+ 1 95.0855 -0.6
  105.0699 C8H9+ 1 105.0699 0.03
  107.0855 C8H11+ 1 107.0855 -0.25
  109.0651 C7H9O+ 1 109.0648 2.74
  109.1012 C8H13+ 1 109.1012 -0.15
  119.0607 C7H7N2+ 1 119.0604 2.56
  119.0852 C9H11+ 1 119.0855 -2.91
  120.0641 C2H8N4O2+ 1 120.0642 -0.89
  121.029 C7H5O2+ 1 121.0284 4.83
  121.1013 C9H13+ 1 121.1012 1.18
  133.1017 C10H13+ 1 133.1012 4.16
  135.1171 C10H15+ 1 135.1168 2.24
  149.133 C11H17+ 1 149.1325 3.44
  150.0551 C8H8NO2+ 1 150.055 0.7
  152.0471 C8H8O3+ 1 152.0468 2.13
  191.18 C14H23+ 1 191.1794 2.79
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  53.0384 1158.2 11
  55.0542 3909 37
  57.0336 4021.1 38
  57.0698 5540.7 53
  58.065 5249 50
  59.0492 43771.6 419
  67.0543 4050.2 38
  69.0698 3905 37
  73.0283 1720.9 16
  79.0542 3859.1 37
  81.0699 4582.8 43
  84.0809 1967.5 18
  86.0965 104157.7 999
  87.0439 1090.1 10
  91.0543 1382.9 13
  93.0701 1718.2 16
  95.0491 3765.2 36
  95.0855 6487.8 62
  105.0699 4501.7 43
  107.0855 4969.6 47
  109.0651 1058.6 10
  109.1012 4382.2 42
  119.0607 1484 14
  119.0852 1473 14
  120.0641 1917.6 18
  121.029 1288 12
  121.1013 3601.7 34
  133.1017 918.6 8
  135.1171 977.1 9
  149.133 1096.8 10
  150.0551 1569.6 15
  152.0471 884.2 8
  191.18 1428.8 13
//

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