ACCESSION: MSBNK-LCSB-LU050405
RECORD_TITLE: Pargyline; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 504
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4653
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4652
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Pargyline
CH$NAME: N-benzyl-N-methylprop-2-yn-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₃N
CH$EXACT_MASS: 159.1048
CH$SMILES: CN(CC#C)CC1=CC=CC=C1
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$LINK: CHEBI 7930
CH$LINK: KEGG C07414
CH$LINK: PUBCHEM CID:4688
CH$LINK: INCHIKEY DPWPWRLQFGFJFI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4526

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.888 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 160.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3713436.34375
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 2.99.2

PK$SPLASH: splash10-0006-9100000000-5b4cf9faf74e4cf3746e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.57
  65.0386 C5H5+ 1 65.0386 0.33
  68.0495 C4H6N+ 1 68.0495 -0.25
  91.0543 C7H7+ 1 91.0542 1.02
  103.0543 C8H7+ 1 103.0542 0.36
  105.0698 C8H9+ 1 105.0699 -0.81
  115.0542 C9H7+ 1 115.0542 -0.15
  116.0625 C9H8+ 1 116.0621 3.7
  117.0699 C9H9+ 1 117.0699 0.38
  118.0657 C8H8N+ 1 118.0651 4.44
  128.0622 C10H8+ 1 128.0621 0.78
  129.0699 C10H9+ 1 129.0699 0.56
  130.0652 C9H8N+ 1 130.0651 0.25
  131.0731 C9H9N+ 1 131.073 1.08
  131.0855 C10H11+ 1 131.0855 0.13
  144.081 C10H10N+ 1 144.0808 1.43
  145.0888 C10H11N+ 1 145.0886 1.33
  160.1123 C11H14N+ 1 160.1121 1.68
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0495 7790.9 9
  65.0386 31510.9 36
  68.0495 10652.4 12
  91.0543 861130.2 999
  103.0543 2098.3 2
  105.0698 1622.8 1
  115.0542 2133.2 2
  116.0625 1812.6 2
  117.0699 5100 5
  118.0657 2365 2
  128.0622 38876 45
  129.0699 30015.1 34
  130.0652 5852 6
  131.0731 3113.7 3
  131.0855 3427.5 3
  144.081 17004.3 19
  145.0888 5718.9 6
  160.1123 5327.8 6
//