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MassBank Record: ET090602

MEX_178.1226_10.2; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

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

ACCESSION: ET090602
RECORD_TITLE: MEX_178.1226_10.2; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-004i-2900000000-f295023589e63a016fc9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.08
  57.0573 C3H7N+ 1 57.0573 -0.71
  58.0651 C3H8N+ 1 58.0651 -0.27
  59.0491 C3H7O+ 1 59.0491 -1.21
  91.0542 C7H7+ 1 91.0542 -0.62
  100.0755 C5H10NO+ 1 100.0757 -1.7
  101.0596 C5H9O2+ 1 101.0597 -0.85
  102.055 C4H8NO2+ 1 102.055 0.54
  121.0647 C8H9O+ 1 121.0648 -0.59
  133.065 C9H9O+ 1 133.0648 1.87
  133.101 C10H13+ 1 133.1012 -1.33
  160.1118 C11H14N+ 1 160.1121 -1.97
  161.0959 C11H13O+ 1 161.0961 -1.31
  178.1225 C11H16NO+ 1 178.1226 -0.62
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0495 9592.3 10
  57.0573 33925.7 38
  58.0651 263671.3 300
  59.0491 4361.1 4
  91.0542 1419.2 1
  100.0755 6320 7
  101.0596 1014.6 1
  102.055 1461.5 1
  121.0647 12800 14
  133.065 1017 1
  133.101 2197.1 2
  160.1118 2179.6 2
  161.0959 42159.4 47
  178.1225 877642.2 999
//

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