ACCESSION: MSBNK-Athens_Univ-AU211902
RECORD_TITLE: Deprenyl; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2119

CH$NAME: Deprenyl
CH$NAME: selegiline
CH$NAME: (2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₇N
CH$EXACT_MASS: 187.1360995
CH$SMILES: C[C@H](CC1=CC=CC=C1)N(C)CC#C
CH$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/t12-/m1/s1
CH$LINK: CAS 14611-51-9
CH$LINK: CHEBI 9086
CH$LINK: KEGG C07245
CH$LINK: PUBCHEM CID:26757
CH$LINK: INCHIKEY MEZLKOACVSPNER-GFCCVEGCSA-N
CH$LINK: CHEMSPIDER 24930
CH$LINK: COMPTOX DTXSID6023575

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.7 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 188.1429
MS$FOCUSED_ION: PRECURSOR_M/Z 188.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-00kr-0900000000-c3bb5ec6d20fa8013411
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0851 C9H11+ 1 119.0855 -3.45
  120.0883 C8[13]CH11+ 1 120.0889 -5
  129.0679 C10H9+ 1 129.0699 -15.2
  141.0499 C8H7F2+ 1 141.051 -8
  142.0551 C7[13]CH7F2+ 1 142.0544 4.93
  148.1111 C10H14N+ 1 148.1121 -6.65
  188.1427 C13H18N+ 1 188.1434 -3.67
  189.146 C12[13]CH18N+ 1 189.1466 -3.17
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  119.0851 13212 847
  120.0883 1376 88
  129.0679 396 25
  141.0499 4432 284
  142.0551 816 52
  148.1111 1456 93
  188.1427 15572 999
  189.146 2636 169
//