ACCESSION: MSBNK-Eawag-EQ327508
RECORD_TITLE: Deprenyl; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-00kf-9000000000-106d5900840da599fbd0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.17
  51.023 C4H3+ 1 51.0229 0.66
  53.0022 C3HO+ 1 53.0022 0.73
  53.0386 C4H5+ 1 53.0386 0.44
  53.9975 C2NO+ 1 53.9974 0.55
  56.0495 C3H6N+ 1 56.0495 0.26
  58.0652 C3H8N+ 1 58.0651 0.59
  62.0151 C5H2+ 1 62.0151 -0.35
  63.023 C5H3+ 1 63.0229 0.53
  65.0386 C5H5+ 1 65.0386 0.36
  77.0386 C6H5+ 1 77.0386 0.43
  78.0465 C6H6+ 1 78.0464 0.88
  79.0542 C6H7+ 1 79.0542 0.3
  89.0385 C7H5+ 1 89.0386 -0.52
  91.0543 C7H7+ 1 91.0542 0.59
  95.0492 C6H7O+ 1 95.0491 1.04
  103.0542 C8H7+ 1 103.0542 -0.36
  105.0447 C6H5N2+ 1 105.0447 0.05
  115.0542 C9H7+ 1 115.0542 -0.06
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  50.0151 2420583 6
  51.023 2786928 7
  53.0022 5746688 16
  53.0386 1021771.9 2
  53.9975 952543.9 2
  56.0495 678836.2 1
  58.0652 2281454.8 6
  62.0151 1733560.2 4
  63.023 15201432 42
  65.0386 286651584 799
  77.0386 2069959.9 5
  78.0465 1852927.1 5
  79.0542 564713.9 1
  89.0385 834051.8 2
  91.0543 358112352 999
  95.0492 2441013.5 6
  103.0542 1239245.6 3
  105.0447 1264137.5 3
  115.0542 884416.9 2
//