ACCESSION: MSBNK-Eawag_Additional_Specs-ET050003
RECORD_TITLE: DEP_188.1433_10.1; 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 Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 500

CH$NAME: DEP_188.1433_10.1
CH$NAME: Deprenyl (Selegiline)
CH$NAME: N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C₁₃H₁₇N
CH$EXACT_MASS: 187.1361
CH$SMILES: CC(CC1=CC=CC=C1)N(C)CC#C
CH$IUPAC: InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
CH$LINK: CAS 2323-36-6
CH$LINK: CHEBI 50217
CH$LINK: PUBCHEM CID:5195
CH$LINK: INCHIKEY MEZLKOACVSPNER-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5007
CH$LINK: COMPTOX DTXSID60860142

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 10.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 188.1436
MS$FOCUSED_ION: PRECURSOR_M/Z 188.1434
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$SPLASH: splash10-014u-4900000000-394f656868b3e600bd4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0389 C5H5+ 1 65.0386 4.51
  68.0498 C4H6N+ 1 68.0495 4.03
  70.0654 C4H8N+ 1 70.0651 3.49
  77.0388 C6H5+ 1 77.0386 3.16
  91.0543 C7H7+ 1 91.0542 0.59
  96.081 C6H10N+ 1 96.0808 1.92
  97.0884 C6H11N+ 1 97.0886 -2.17
  119.0856 C9H11+ 1 119.0855 0.78
  148.1122 C10H14N+ 1 148.1121 1.11
  188.1435 C13H18N+ 1 188.1434 0.87
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.0389 132239.1 3
  68.0498 49842.6 1
  70.0654 6698954.5 185
  77.0388 42948.5 1
  91.0543 31283130 865
  96.081 165776.2 4
  97.0884 141738.7 3
  119.0856 36116228 999
  148.1122 148793.2 4
  188.1435 34812748 962
//