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MassBank Record: ET121005

NVE_278.1753_8.8; 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: ET121005
RECORD_TITLE: NVE_278.1753_8.8; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 8.6 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$SPLASH: splash10-00di-1900000000-8c3edbb955fb8d93e22d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.01
  57.0698 C4H9+ 1 57.0699 -0.99
  58.065 C3H8N+ 1 58.0651 -2.68
  78.0466 C6H6+ 1 78.0464 2.67
  79.0543 C6H7+ 1 79.0542 0.8
  91.0545 C7H7+ 1 91.0542 2.78
  93.0699 C7H9+ 1 93.0699 -0.18
  95.0491 C6H7O+ 1 95.0491 -0.85
  103.0545 C8H7+ 1 103.0542 2.26
  105.0449 C6H5N2+ 1 105.0447 1.29
  105.0699 C8H9+ 1 105.0699 -0.06
  115.0547 C9H7+ 1 115.0542 4.11
  121.0649 C8H9O+ 1 121.0648 0.82
  128.0621 C10H8+ 1 128.0621 0.3
  141.0701 C11H9+ 1 141.0699 1.23
  144.0573 C10H8O+ 1 144.057 2.52
  149.0842 C9H11NO+ 1 149.0835 4.73
  156.0573 C11H8O+ 1 156.057 1.88
  159.0804 C11H11O+ 1 159.0804 -0.45
  164.107 C10H14NO+ 1 164.107 -0.12
  171.0806 C12H11O+ 1 171.0804 0.87
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.0386 2005.7 11
  57.0698 1773.2 10
  58.065 1005.2 5
  78.0466 1404.5 8
  79.0543 4330.3 25
  91.0545 11633.7 68
  93.0699 3506.2 20
  95.0491 6959.4 40
  103.0545 1536.7 8
  105.0449 3523.3 20
  105.0699 1431.7 8
  115.0547 1610.9 9
  121.0649 170640.2 999
  128.0621 16505.3 96
  141.0701 3809.1 22
  144.0573 1122.3 6
  149.0842 1200.1 7
  156.0573 6722.7 39
  159.0804 3436.5 20
  164.107 1004 5
  171.0806 47792.9 279
//

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