ACCESSION: MSBNK-Eawag-EQ327501
RECORD_TITLE: Deprenyl; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-014u-3900000000-c1c87762e76f23d63f94
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.1
  70.0651 C4H8N+ 1 70.0651 0.06
  77.0384 C6H5+ 1 77.0386 -2.81
  91.0543 C7H7+ 1 91.0542 0.37
  96.0808 C6H10N+ 1 96.0808 0.15
  97.0886 C6H11N+ 1 97.0886 -0.42
  104.0618 C8H8+ 1 104.0621 -2.71
  119.0856 C9H11+ 1 119.0855 0.53
  148.1122 C10H14N+ 1 148.1121 0.84
  188.1434 C13H18N+ 1 188.1434 0.23
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  58.0651 667829.6 1
  70.0651 91453824 196
  77.0384 692048.9 1
  91.0543 290079904 624
  96.0808 2561767.8 5
  97.0886 708490.3 1
  104.0618 587944.4 1
  119.0856 463908512 999
  148.1122 1556927.8 3
  188.1434 427213824 919
//