MassBank MassBank Search Contents Download

MassBank Record: ET190406

VEN_292.1908_8.8; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

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

ACCESSION: ET190406
RECORD_TITLE: VEN_292.1908_8.8; LC-ESI-QFT; MS2; CE: 90; 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 1904

CH$NAME: VEN_292.1908_8.8
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C17H25NO3
CH$EXACT_MASS: 291.1834
CH$SMILES: N/A
CH$IUPAC: N/A

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 8.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 61.0285
MS$FOCUSED_ION: PRECURSOR_M/Z 292.1907
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$SPLASH: splash10-05fr-8900000000-82675fad6e08f8c5313d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.8
  91.0542 C7H7+ 1 91.0542 -0.84
  95.0489 C6H7O+ 1 95.0491 -2.54
  121.0648 C8H9O+ 1 121.0648 -0.18
  128.062 C10H8+ 1 128.0621 -0.72
  162.091 C10H12NO+ 1 162.0913 -2.04
  171.0801 C12H11O+ 1 171.0804 -1.88
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  58.0652 73506.8 850
  78.0464 10131.33789 117
  91.0542 17180.2 198
  95.0489 9235.8 106
  121.0648 86311.1 999
  128.062 16522.6 191
  162.091 1630.4 18
  171.0801 5797.5 67
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze