ACCESSION: MSBNK-Eawag_Additional_Specs-ET140305
RECORD_TITLE: PAR_146.0966_8.3; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0006-9000000000-80af98672e14fe8cdda9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.74
  69.0699 C5H9+ 1 69.0699 -0.39
  72.0444 C3H6NO+ 1 72.0444 -0.14
  72.0809 C4H10N+ 1 72.0808 1.17
  82.0655 C5H8N+ 1 82.0651 4.07
  86.0602 C4H8NO+ 1 86.06 1.51
  91.0543 C7H7+ 1 91.0542 1.03
  100.0756 C5H10NO+ 1 100.0757 -0.7
  103.0541 C8H7+ 1 103.0542 -1.52
  117.0573 C8H7N+ 1 117.0573 0.34
  118.0653 C8H8N+ 1 118.0651 1.48
  128.0498 C9H6N+ 1 128.0495 2.53
  128.0623 C10H8+ 1 128.0621 2.17
  129.0699 C10H9+ 1 129.0699 0.49
  145.0652 C10H9O+ 1 145.0648 3.02
  155.0609 C10H7N2+ 1 155.0604 3.58
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0387 24317.1 38
  69.0699 1198.2 1
  72.0444 1715.3 2
  72.0809 1484.5 2
  82.0655 1822.9 2
  86.0602 2691.5 4
  91.0543 630680.6 999
  100.0756 1489.9 2
  103.0541 1563.5 2
  117.0573 1474.6 2
  118.0653 4517 7
  128.0498 2779.5 4
  128.0623 20884.9 33
  129.0699 11509.5 18
  145.0652 1268.9 2
  155.0609 4807.7 7
//