ACCESSION: MSBNK-Eawag-EQ327507
RECORD_TITLE: Deprenyl; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3275

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: 187.13610
CH$SMILES: C[C@H](Cc1ccccc1)N(C)CC#C
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 188.1433
MS$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 1.9.6

PK$SPLASH: splash10-0006-9000000000-372d3cd53616ca744247
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.48
  53.0022 C3HO+ 1 53.0022 0.73
  58.0652 C3H8N+ 1 58.0651 1.28
  63.0229 C5H3+ 1 63.0229 0.06
  65.0386 C5H5+ 1 65.0386 0.21
  70.065 C4H8N+ 1 70.0651 -1.65
  77.0387 C6H5+ 1 77.0386 1.21
  79.0543 C6H7+ 1 79.0542 0.42
  89.0384 C7H5+ 1 89.0386 -2.43
  91.0542 C7H7+ 1 91.0542 0.26
  95.0494 C6H7O+ 1 95.0491 2.41
  103.0542 C8H7+ 1 103.0542 -0.06
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  51.0228 1196903.1 1
  53.0022 1908092.8 2
  58.0652 1271440.5 1
  63.0229 4554700.5 5
  65.0386 165407392 212
  70.065 1577278.1 2
  77.0387 1147384.2 1
  79.0543 1092736.2 1
  89.0384 818281.4 1
  91.0542 778696576 999
  95.0494 1514912.6 1
  103.0542 828894.6 1
//