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MassBank Record: MSBNK-Eawag_Additional_Specs-ET121003

NVE_278.1753_8.8; 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: MSBNK-Eawag_Additional_Specs-ET121003
RECORD_TITLE: NVE_278.1753_8.8; 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 1210

CH$NAME: NVE_278.1753_8.8
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C16H23NO3
CH$EXACT_MASS: 277.1678
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 8.6 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 278.1751
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$SPLASH: splash10-00di-0900000000-7936c8363b0ad2d9f59f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.57
  57.0698 C4H9+ 1 57.0699 -0.64
  58.0651 C3H8N+ 1 58.0651 -0.61
  79.0543 C6H7+ 1 79.0542 0.67
  95.0494 C6H7O+ 1 95.0491 2.72
  121.0649 C8H9O+ 1 121.0648 0.73
  135.0807 C9H11O+ 1 135.0804 1.62
  149.0234 C8H5O3+ 1 149.0233 0.87
  159.0805 C11H11O+ 1 159.0804 0.43
  164.107 C10H14NO+ 1 164.107 0.3
  171.0805 C12H11O+ 1 171.0804 0.52
  185.0964 C13H13O+ 1 185.0961 1.77
  211.112 C15H15O+ 1 211.1117 1.37
  236.1728 C10H24N2O4+ 1 236.1731 -1.26
  260.1636 C16H22NO2+ 1 260.1645 -3.48
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0178 1010.3 7
  57.0698 1548.4 11
  58.0651 1753.9 12
  79.0543 1291.7 9
  95.0494 1012.2 7
  121.0649 136952.8 999
  135.0807 1749.4 12
  149.0234 4836.6 35
  159.0805 3559.8 25
  164.107 5092.5 37
  171.0805 127960.4 933
  185.0964 3327.8 24
  211.112 1269.2 9
  236.1728 5814.8 42
  260.1636 3242.4 23
//

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