MassBank Record: ET140001



 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: ET140001
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$SPLASH: splash10-0006-9000000000-160af36d11827e420769 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.0232 C5H3+ 1 63.0229 4.18 68.0497 C4H6N+ 1 68.0495 3 91.0543 C7H7+ 1 91.0542 0.7 128.0622 C10H8+ 1 128.0621 1.24 129.0698 C10H9+ 1 129.0699 -0.36 144.0812 C10H10N+ 1 144.0808 2.94 145.065 C10H9O+ 1 145.0648 1.51 155.0606 C10H7N2+ 1 155.0604 1.71 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 63.0232 274952.8 2 65.0389 8858260 93 68.0497 357985.5 3 91.0543 95007448 999 128.0622 779952.3 8 129.0698 163516.8 1 144.0812 267777.1 2 145.065 99155.4 1 155.0606 106734.5 1 //