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MassBank Record: MSBNK-Eawag_Additional_Specs-ET050602

DEP_216.1383_16.4; 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: MSBNK-Eawag_Additional_Specs-ET050602
RECORD_TITLE: DEP_216.1383_16.4; 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 Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: INTERNAL_ID 506

CH$NAME: DEP_216.1383_16.4
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C14H17NO
CH$EXACT_MASS: 215.1310
CH$SMILES: CC(CC1=CC=CC=C1)N(CC#C)C(C)=O
CH$IUPAC: InChI=1S/C14H17NO/c1-4-10-15(13(3)16)12(2)11-14-8-6-5-7-9-14/h1,5-9,12H,10-11H2,2-3H3
CH$LINK: INCHIKEY JJOSIKPABYYKOP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30891584
CH$LINK: PUBCHEM CID:133052751

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 16.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 60.0809
MS$FOCUSED_ION: PRECURSOR_M/Z 216.1383
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$SPLASH: splash10-052e-9400000000-4d4802426f0d8ffb015c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0232 C4H3+ 1 51.0229 4.58
  53.0387 C4H5+ 1 53.0386 1.57
  56.0496 C3H6N+ 1 56.0495 1.86
  57.0699 C4H9+ 1 57.0699 1.28
  72.0809 C4H10N+ 1 72.0808 1.31
  77.0385 C6H5+ 1 77.0386 -0.86
  91.0542 C7H7+ 1 91.0542 0.04
  95.0492 C6H7O+ 1 95.0491 0.51
  98.0598 C5H8NO+ 1 98.06 -2.25
  105.0447 C6H5N2+ 1 105.0447 -0.71
  119.0856 C9H11+ 1 119.0855 0.28
  142.0042 C7N3O+ 1 142.0036 3.96
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  51.0232 1117.4 32
  53.0387 6393.8 187
  56.0496 1221.6 35
  57.0699 9866.4 289
  72.0809 1775.1 52
  77.0385 19430.2 570
  91.0542 16533.6 485
  95.0492 34030.1 999
  98.0598 5555.1 163
  105.0447 25077.8 736
  119.0856 9253.1 271
  142.0042 12195.3 358
//

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