ACCESSION: MSBNK-Eawag-EQ300401
RECORD_TITLE: Pargyline; 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 3004

CH$NAME: Pargyline
CH$NAME: N-benzyl-N-methylprop-2-yn-1-amine
CH$NAME: N-Methyl-N-propargylbenzylamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₃N
CH$EXACT_MASS: 159.10480
CH$SMILES: C#CCN(C)Cc1ccccc1
CH$IUPAC: InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
CH$LINK: CAS 555-57-7
CH$LINK: KEGG C07414
CH$LINK: PUBCHEM CID:4688
CH$LINK: INCHIKEY DPWPWRLQFGFJFI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4526
CH$LINK: COMPTOX DTXSID3023423

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 2.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 160.1122
MS$FOCUSED_ION: PRECURSOR_M/Z 160.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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$SPLASH: splash10-0006-9200000000-48da979999f0c1f29bef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.85
  56.0496 C3H6N+ 1 56.0495 2.04
  65.0385 C5H5+ 1 65.0386 -0.72
  68.0495 C4H6N+ 1 68.0495 0.51
  82.0651 C5H8N+ 1 82.0651 -0.43
  89.0387 C7H5+ 1 89.0386 1.05
  91.0543 C7H7+ 1 91.0542 0.48
  117.0699 C9H9+ 1 117.0699 0.2
  120.0807 C8H10N+ 1 120.0808 -0.71
  128.0622 C10H8+ 1 128.0621 0.77
  129.0699 C10H9+ 1 129.0699 0.34
  131.0857 C10H11+ 1 131.0855 1.09
  144.0808 C10H10N+ 1 144.0808 0.45
  145.0886 C10H11N+ 1 145.0886 -0.01
  160.1121 C11H14N+ 1 160.1121 0.28
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  51.023 403694 1
  56.0496 1414108.7 3
  65.0385 1364089.3 3
  68.0495 10179920.6 27
  82.0651 497923.8 1
  89.0387 442795.2 1
  91.0543 367568116.5 999
  117.0699 566954.3 1
  120.0807 466740.3 1
  128.0622 1387417.7 3
  129.0699 13299681.4 36
  131.0857 3295049.3 8
  144.0808 540903.5 1
  145.0886 1999234.4 5
  160.1121 91767185.7 249
//