MassBank Record: ET140301



 PAR_146.0966_8.3; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET140301
RECORD_TITLE: PAR_146.0966_8.3; LC-ESI-QFT; MS2; CE: 15; 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 Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: INTERNAL_ID 1403

CH$NAME: PAR_146.0966_8.3 CH$NAME: N-propargylbenzylamine CH$NAME: N-benzylprop-2-yn-1-amine CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C10H11N CH$EXACT_MASS: 145.0891 CH$SMILES: C#CCNCC1=CC=CC=C1 CH$IUPAC: InChI=1S/C10H11N/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2 CH$LINK: CAS 1197-51-9 CH$LINK: PUBCHEM CID:99277 CH$LINK: INCHIKEY LDYBFSGEBHSTOQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 89687
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$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 8.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 61.0285 MS$FOCUSED_ION: PRECURSOR_M/Z 146.0964 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$SPLASH: splash10-0006-9100000000-5bc4a3dca87341bb147b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0387 C5H5+ 1 65.0386 2.21 72.0811 C4H10N+ 1 72.0808 4.91 86.0599 C4H8NO+ 1 86.06 -1.75 91.0543 C7H7+ 1 91.0542 0.81 100.0758 C5H10NO+ 1 100.0757 1.2 118.0652 C8H8N+ 1 118.0651 0.88 128.0621 C10H8+ 1 128.0621 0.46 129.0699 C10H9+ 1 129.0699 0.49 146.0968 C10H12N+ 1 146.0964 2.63 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 65.0387 1688.3 2 72.0811 1024.2 1 86.0599 2450.4 3 91.0543 678140.3 999 100.0758 5643.1 8 118.0652 4848.1 7 128.0621 6923.7 10 129.0699 52817.5 77 146.0968 35136.3 51 //