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MassBank Record: ET090605

MEX_178.1226_10.2; 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: ET090605
RECORD_TITLE: MEX_178.1226_10.2; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-0a4i-9100000000-9caa61f52b670b6bf761
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0021 C3HO+ 1 53.0022 -1.15
  53.0386 C4H5+ 1 53.0386 0.82
  56.0495 C3H6N+ 1 56.0495 0.61
  57.0573 C3H7N+ 1 57.0573 -0.01
  58.0651 C3H8N+ 1 58.0651 0.25
  59.0493 C3H7O+ 1 59.0491 2.69
  65.0384 C5H5+ 1 65.0386 -3.33
  72.0441 C3H6NO+ 1 72.0444 -3.61
  79.0543 C6H7+ 1 79.0542 0.42
  91.0542 C7H7+ 1 91.0542 -0.4
  93.0699 C7H9+ 1 93.0699 -0.07
  94.0654 C6H8N+ 1 94.0651 3.34
  95.0491 C6H7O+ 1 95.0491 -0.22
  100.0758 C5H10NO+ 1 100.0757 0.8
  105.0698 C8H9+ 1 105.0699 -0.92
  121.0647 C8H9O+ 1 121.0648 -0.84
  128.0622 C10H8+ 1 128.0621 1
  133.1013 C10H13+ 1 133.1012 0.62
  143.086 C11H11+ 1 143.0855 3.59
  146.0725 C10H10O+ 1 146.0726 -0.59
  161.0966 C11H13O+ 1 161.0961 3.16
  163.0999 C10H13NO+ 1 163.0992 4.32
  178.1224 C11H16NO+ 1 178.1226 -1.13
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0021 3231.9 10
  53.0386 1321.4 4
  56.0495 8554.4 26
  57.0573 47228.1 147
  58.0651 319878.9 999
  59.0493 1230.6 3
  65.0384 932.8 2
  72.0441 1004.1 3
  79.0543 1144.1 3
  91.0542 13321.9 41
  93.0699 6237.6 19
  94.0654 1056.9 3
  95.0491 1748 5
  100.0758 3942.2 12
  105.0698 9236.3 28
  121.0647 19544.6 61
  128.0622 1385.8 4
  133.1013 5750.2 17
  143.086 1051.6 3
  146.0725 9650.8 30
  161.0966 3677.8 11
  163.0999 3700.6 11
  178.1224 1487.9 4
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