ACCESSION: MSBNK-Eawag-EQ300402
RECORD_TITLE: Pargyline; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0006-9200000000-ab18807e68b6d65f5daf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 2.04
  65.0385 C5H5+ 1 65.0386 -0.87
  68.0495 C4H6N+ 1 68.0495 0.36
  82.0653 C5H8N+ 1 82.0651 1.64
  89.0386 C7H5+ 1 89.0386 -0.3
  91.0542 C7H7+ 1 91.0542 0.26
  117.0698 C9H9+ 1 117.0699 -0.74
  120.0808 C8H10N+ 1 120.0808 -0.05
  128.062 C10H8+ 1 128.0621 -0.17
  129.0699 C10H9+ 1 129.0699 0.1
  131.0855 C10H11+ 1 131.0855 0.1
  143.0854 C11H11+ 1 143.0855 -0.96
  144.0808 C10H10N+ 1 144.0808 0.1
  145.0886 C10H11N+ 1 145.0886 0.06
  160.1121 C11H14N+ 1 160.1121 0.09
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.0496 1706402.3 4
  65.0385 1335882 3
  68.0495 9173638.4 25
  82.0653 459265.1 1
  89.0386 418315.9 1
  91.0542 353568306.5 999
  117.0698 357126 1
  120.0808 513624.1 1
  128.062 1147760.6 3
  129.0699 13265150.4 37
  131.0855 3354824.8 9
  143.0854 379870.3 1
  144.0808 415552.1 1
  145.0886 2018224.2 5
  160.1121 88240072.4 249
//