ACCESSION: MSBNK-Eawag-EQ300403
RECORD_TITLE: Pargyline; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0006-9000000000-f966b80b7d4c362bc68c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.52
  56.0495 C3H6N+ 1 56.0495 1.15
  65.0386 C5H5+ 1 65.0386 -0.1
  68.0495 C4H6N+ 1 68.0495 -0.08
  91.0542 C7H7+ 1 91.0542 0.04
  128.062 C10H8+ 1 128.0621 -0.25
  129.0699 C10H9+ 1 129.0699 -0.21
  130.0651 C9H8N+ 1 130.0651 0.03
  131.0855 C10H11+ 1 131.0855 -0.36
  144.0806 C10H10N+ 1 144.0808 -1.29
  145.0886 C10H11N+ 1 145.0886 0.13
  160.1121 C11H14N+ 1 160.1121 -0.04
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  51.0229 512433.9 1
  56.0495 715570.3 1
  65.0386 3347931.1 6
  68.0495 7501797.9 15
  91.0542 497547280.1 999
  128.062 2720022.9 5
  129.0699 9889156.4 19
  130.0651 623475.9 1
  131.0855 2153512.5 4
  144.0806 1161118.7 2
  145.0886 1948830.9 3
  160.1121 14819952.3 29
//