MassBank Record: ET140002



 PAR_160.1122_8.5; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET140002
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, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
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
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column AC$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$SPLASH: splash10-0006-9200000000-90edafcb4957e4893300 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0388 C5H5+ 1 65.0386 2.82 68.0498 C4H6N+ 1 68.0495 4.18 91.0543 C7H7+ 1 91.0542 0.81 120.0807 C8H10N+ 1 120.0808 -0.38 128.0621 C10H8+ 1 128.0621 0.53 129.07 C10H9+ 1 129.0699 0.57 131.0856 C10H11+ 1 131.0855 0.25 132.0805 C9H10N+ 1 132.0808 -2.09 145.0892 C10H11N+ 1 145.0886 4.13 160.1122 C11H14N+ 1 160.1121 1.09 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 65.0388 322913.2 4 68.0498 2000744.6 24 91.0543 80002608 999 120.0807 152332.2 1 128.0621 231250.8 2 129.07 3155928.5 39 131.0856 830516.4 10 132.0805 120807.4 1 145.0892 367798.6 4 160.1122 19359542 241 //