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MassBank Record: ET080603

LID_251.1754_8.2; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

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

ACCESSION: ET080603
RECORD_TITLE: LID_251.1754_8.2; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-052r-9100000000-7cb361f7eca288d30159
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 2.24
  57.0335 C3H5O+ 1 57.0335 0.15
  57.0698 C4H9+ 1 57.0699 -1.17
  58.0652 C3H8N+ 1 58.0651 0.59
  59.0492 C3H7O+ 1 59.0491 1.33
  67.0542 C5H7+ 1 67.0542 -0.4
  69.0701 C5H9+ 1 69.0699 3.09
  73.0284 C3H5O2+ 1 73.0284 -0.35
  79.0544 C6H7+ 1 79.0542 2.7
  81.07 C6H9+ 1 81.0699 1.03
  84.0809 C5H10N+ 1 84.0808 1.72
  86.0965 C5H12N+ 1 86.0964 0.63
  87.0442 C4H7O2+ 1 87.0441 1.43
  93.0698 C7H9+ 1 93.0699 -0.39
  95.0495 C6H7O+ 1 95.0491 3.67
  95.0856 C7H11+ 1 95.0855 0.45
  101.06 C5H9O2+ 1 101.0597 2.91
  107.0859 C8H11+ 1 107.0855 3.39
  109.0645 C7H9O+ 1 109.0648 -2.21
  109.1013 C8H13+ 1 109.1012 1.5
  121.0288 C7H5O2+ 1 121.0284 3.26
  121.1012 C9H13+ 1 121.1012 0.6
  123.0802 C8H11O+ 1 123.0804 -1.64
  135.1171 C10H15+ 1 135.1168 2.17
  145.101 C11H13+ 1 145.1012 -1.36
  149.133 C11H17+ 1 149.1325 3.31
  150.0551 C8H8NO2+ 1 150.055 1.23
  152.047 C8H8O3+ 1 152.0468 1.15
  191.1799 C14H23+ 1 191.1794 2.37
  233.1655 C14H21N2O+ 1 233.1648 2.7
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  55.0543 1565.7 14
  57.0335 3591.1 33
  57.0698 3631 33
  58.0652 850.4 7
  59.0492 62820.4 585
  67.0542 1829.4 17
  69.0701 1553.8 14
  73.0284 3507.9 32
  79.0544 956.4 8
  81.07 3671.3 34
  84.0809 5845.7 54
  86.0965 107144.5 999
  87.0442 1433 13
  93.0698 1084.7 10
  95.0495 1306.7 12
  95.0856 6466.3 60
  101.06 1092.7 10
  107.0859 1914 17
  109.0645 1227.1 11
  109.1013 3954.9 36
  121.0288 1268.8 11
  121.1012 4649.6 43
  123.0802 1708.4 15
  135.1171 1207.2 11
  145.101 1272.9 11
  149.133 865.3 8
  150.0551 7416 69
  152.047 1555.6 14
  191.1799 9771 91
  233.1655 4783 44
//

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