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MassBank Record: ET090601

MEX_178.1226_10.2; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+

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

ACCESSION: ET090601
RECORD_TITLE: MEX_178.1226_10.2; LC-ESI-QFT; MS2; CE: 15; 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 906

CH$NAME: MEX_178.1226_10.2
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C11H15NO
CH$EXACT_MASS: 177.1154
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 10.1 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 178.1226
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$SPLASH: splash10-004i-2900000000-28af58710a04ec06e98a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.28
  57.0573 C3H7N+ 1 57.0573 -0.19
  58.0651 C3H8N+ 1 58.0651 -0.27
  59.0492 C3H7O+ 1 59.0491 0.32
  100.0755 C5H10NO+ 1 100.0757 -2
  101.0597 C5H9O2+ 1 101.0597 0.14
  102.0552 C4H8NO2+ 1 102.055 2.11
  119.0854 C9H11+ 1 119.0855 -0.81
  121.0647 C8H9O+ 1 121.0648 -0.84
  133.1009 C10H13+ 1 133.1012 -2.16
  151.0178 C11H3O+ 1 151.0178 -0.47
  160.1115 C11H14N+ 1 160.1121 -3.41
  161.0959 C11H13O+ 1 161.0961 -1
  178.1225 C11H16NO+ 1 178.1226 -0.68
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0495 8118 8
  57.0573 29298.3 30
  58.0651 221004 232
  59.0492 3476.9 3
  100.0755 5229.9 5
  101.0597 1957.9 2
  102.0552 1207 1
  119.0854 1089.5 1
  121.0647 10840.3 11
  133.1009 2136.4 2
  151.0178 1747.3 1
  160.1115 1739.1 1
  161.0959 38534.8 40
  178.1225 950955.1 999
//

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