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MassBank Record: MSBNK-Eawag_Additional_Specs-ET050305

DEP_174.1277_10.3; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+

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

ACCESSION: MSBNK-Eawag_Additional_Specs-ET050305
RECORD_TITLE: DEP_174.1277_10.3; LC-ESI-QFT; MS2; CE: 15-90; 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 Transformation product with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 503

CH$NAME: DEP_174.1277_10.3
CH$NAME: N-desmethyldeprenyl (Desmethylselegiline)
CH$NAME: 1-phenyl-N-prop-2-ynylpropan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C12H15N
CH$EXACT_MASS: 173.1204
CH$SMILES: CC(CC1=CC=CC=C1)NCC#C
CH$IUPAC: InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3
CH$LINK: CAS 18913-84-3
CH$LINK: PUBCHEM CID:200718
CH$LINK: INCHIKEY UUFAJPMQSFXDFR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 173756
CH$LINK: COMPTOX DTXSID30891483

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal)
AC$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 10.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 174.1275
MS$FOCUSED_ION: PRECURSOR_M/Z 174.1277
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$SPLASH: splash10-00kf-9700000000-6cf3ae3cb55bcb0504d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0388 C5H5+ 1 65.0386 2.97
  82.0651 C5H8N+ 1 82.0651 -0.56
  91.054 C7H7+ 1 91.0542 -2.27
  119.0853 C9H11+ 1 119.0855 -2.07
  174.1274 C12H16N+ 1 174.1277 -1.87
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  65.0388 89021.2 3
  82.0651 34126.8 1
  91.054 26924632 999
  119.0853 18546396 688
  174.1274 3835382 142
//

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