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MassBank Record: ET090603

MEX_178.1226_10.2; 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: ET090603
RECORD_TITLE: MEX_178.1226_10.2; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 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$SPLASH: splash10-0a4i-9500000000-232991fd87bbd22b720c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0024 C3HO+ 1 53.0022 3.19
  56.0495 C3H6N+ 1 56.0495 0.44
  57.0573 C3H7N+ 1 57.0573 -0.19
  58.0651 C3H8N+ 1 58.0651 0.25
  59.0491 C3H7O+ 1 59.0491 0.15
  91.054 C7H7+ 1 91.0542 -2.16
  96.0443 C5H6NO+ 1 96.0444 -0.63
  100.0755 C5H10NO+ 1 100.0757 -1.7
  105.0698 C8H9+ 1 105.0699 -0.73
  107.0491 C7H7O+ 1 107.0491 -0.67
  119.086 C9H11+ 1 119.0855 3.64
  121.0647 C8H9O+ 1 121.0648 -0.75
  123.0804 C8H11O+ 1 123.0804 -0.5
  132.0808 C9H10N+ 1 132.0808 0.49
  133.0648 C9H9O+ 1 133.0648 -0.24
  133.1011 C10H13+ 1 133.1012 -0.28
  143.0859 C11H11+ 1 143.0855 2.75
  146.0723 C10H10O+ 1 146.0726 -2.37
  160.1121 C11H14N+ 1 160.1121 -0.16
  161.096 C11H13O+ 1 161.0961 -0.63
  163.099 C10H13NO+ 1 163.0992 -1.2
  178.1225 C11H16NO+ 1 178.1226 -0.85
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0024 1060.9 2
  56.0495 12806.8 28
  57.0573 59813.4 132
  58.0651 451980.5 999
  59.0491 4135.9 9
  91.054 1761.3 3
  96.0443 987.2 2
  100.0755 4388.9 9
  105.0698 4436.4 9
  107.0491 876.4 1
  119.086 832.2 1
  121.0647 32006.7 70
  123.0804 1319 2
  132.0808 1318.2 2
  133.0648 999.3 2
  133.1011 16211.1 35
  143.0859 1697 3
  146.0723 5577.9 12
  160.1121 3237.2 7
  161.096 47279.1 104
  163.099 3296.6 7
  178.1225 214155.5 473
//

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