ACCESSION: MSBNK-Eawag_Additional_Specs-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, 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 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
CH$LINK: COMPTOX DTXSID40152552

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 8.3 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
//