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MassBank Record: MSBNK-Eawag_Additional_Specs-ET140103

PAR_176.1070_9.1; 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)

ACCESSION: MSBNK-Eawag_Additional_Specs-ET140103
RECORD_TITLE: PAR_176.1070_9.1; 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, 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 Transformation product with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1401

CH$NAME: PAR_176.1070_9.1
CH$NAME: Pargyline N-oxide
CH$NAME: N-benzyl-N-methylprop-2-yn-1-amine oxide
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C11H13NO
CH$EXACT_MASS: 175.0997
CH$SMILES: C[N+]([O-])(CC#C)CC1=CC=CC=C1
CH$IUPAC: InChI=1S/C11H13NO/c1-3-9-12(2,13)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
CH$LINK: CAS 74796-01-3
CH$LINK: PUBCHEM CID:173313
CH$LINK: INCHIKEY NZCJCBZLNHDNCR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 151316
CH$LINK: COMPTOX DTXSID30891509

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal)
AC$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 9.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 176.1074
MS$FOCUSED_ION: PRECURSOR_M/Z 176.107
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$SPLASH: splash10-0006-9000000000-63e65625f04584df052d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0544 C6H7+ 1 79.0542 2.19
  84.0446 C4H6NO+ 1 84.0444 2.14
  91.0544 C7H7+ 1 91.0542 2.12
  115.0543 C9H7+ 1 115.0542 0.72
  117.0702 C9H9+ 1 117.0699 2.68
  128.0625 C10H8+ 1 128.0621 3.74
  129.07 C10H9+ 1 129.0699 1.11
  143.0735 C10H9N+ 1 143.073 3.84
  158.0966 C11H12N+ 1 158.0964 1.29
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.039 2496501.75 14
  79.0544 491388.4 2
  84.0446 273616.6 1
  91.0544 168561104 999
  115.0543 261144.9 1
  117.0702 207321.8 1
  128.0625 310107.4 1
  129.07 404103.1 2
  143.0735 323011.5 1
  158.0966 460062.8 2
//

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