ACCESSION: MSBNK-Eawag_Additional_Specs-ET140203
RECORD_TITLE: PAR_174.09141_15.0; LC-ESI-QFT; MS2; CE: 45; 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 Identification confirmed with Reference Standard synthesized at Eawag (Level 1)
COMMENT: INTERNAL_ID 1402

CH$NAME: PAR_174.09141_15.0
CH$NAME: Pargyline formamide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₁H₁₁NO
CH$EXACT_MASS: 173.0841
CH$SMILES: O=CN(CC#C)CC1=CC=CC=C1
CH$IUPAC: InChI=1S/C11H11NO/c1-2-8-12(10-13)9-11-6-4-3-5-7-11/h1,3-7,10H,8-9H2
CH$LINK: INCHIKEY MOSRXMRJDACECK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29338402
CH$LINK: COMPTOX DTXSID80891675
CH$LINK: PUBCHEM CID:13658161

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 15.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 60.0809
MS$FOCUSED_ION: PRECURSOR_M/Z 174.0913
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$SPLASH: splash10-0006-9000000000-3e43ad2bcea51a21354e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 2.21
  67.0544 C5H7+ 1 67.0542 2.29
  68.0496 C4H6N+ 1 68.0495 1.68
  91.0543 C7H7+ 1 91.0542 1.03
  95.0857 C7H11+ 1 95.0855 1.51
  96.0446 C5H6NO+ 1 96.0444 2.5
  96.089 C2H12N2O2+ 1 96.0893 -3.32
  104.05 C7H6N+ 1 104.0495 4.66
  128.0619 C10H8+ 1 128.0621 -0.95
  129.0699 C10H9+ 1 129.0699 0.34
  174.0908 C11H12NO+ 1 174.0913 -3.33
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0387 4833.2 6
  67.0544 1727.3 2
  68.0496 5305.9 6
  91.0543 783903.4 999
  95.0857 2416.9 3
  96.0446 1917.9 2
  96.089 14751.7 18
  104.05 1778.5 2
  128.0619 12536.1 15
  129.0699 27083.7 34
  174.0908 2309.1 2
//