ACCESSION: MSBNK-Eawag_Additional_Specs-ET140005
RECORD_TITLE: PAR_160.1122_8.5; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1400

CH$NAME: PAR_160.1122_8.5
CH$NAME: Pargyline
CH$NAME: N-benzyl-N-methylprop-2-yn-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Reference 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 160.1124
MS$FOCUSED_ION: PRECURSOR_M/Z 160.1121
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 1.99.7

PK$SPLASH: splash10-0006-9000000000-5ad802258fbfb5471d37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0232 C5H3+ 1 63.0229 3.7
  65.0389 C5H5+ 1 65.0386 4.51
  68.0498 C4H6N+ 1 68.0495 4.18
  91.0543 C7H7+ 1 91.0542 0.7
  128.0622 C10H8+ 1 128.0621 1.47
  129.0699 C10H9+ 1 129.0699 0.34
  130.0656 C9H8N+ 1 130.0651 3.88
  144.0813 C10H10N+ 1 144.0808 3.92
  145.065 C10H9O+ 1 145.0648 1.3
  145.0889 C10H11N+ 1 145.0886 2.13
  160.1127 C11H14N+ 1 160.1121 3.96
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  63.0232 139762.2 1
  65.0389 1599920.1 15
  68.0498 1018004.2 9
  91.0543 105656776 999
  128.0622 834229.4 7
  129.0699 942086.1 8
  130.0656 123033.3 1
  144.0813 345801 3
  145.065 144095.7 1
  145.0889 167079.2 1
  160.1127 226244.7 2
//