MassBank Record: LU086805

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3-[Ethyl(phenyl)amino]propanenitrile; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU086805
RECORD_TITLE: 3-[Ethyl(phenyl)amino]propanenitrile; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 868
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8248
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8243

CH$NAME: 3-[Ethyl(phenyl)amino]propanenitrile
CH$NAME: N-(2-Cyanoethyl)-N-ethylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H14N2
CH$EXACT_MASS: 174.1157
CH$SMILES: CCN(CCC#N)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C11H14N2/c1-2-13(10-6-9-12)11-7-4-3-5-8-11/h3-5,7-8H,2,6,10H2,1H3
CH$LINK: CAS 148-87-8
CH$LINK: PUBCHEM CID:8995
CH$LINK: INCHIKEY WYRNRZQRKCXPLA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8647

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.747 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 175.123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13512722.28125
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 2.99.2

PK$SPLASH: splash10-0a4i-0900000000-aa17398cce14a97c7765
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.1
  77.0382 C6H5+ 1 77.0386 -4.86
  78.0464 C6H6+ 1 78.0464 -0.63
  79.0542 C6H7+ 1 79.0542 -0.76
  93.0573 C6H7N+ 1 93.0573 0.11
  94.0651 C6H8N+ 1 94.0651 -0.19
  103.054 C8H7+ 1 103.0542 -1.87
  104.0493 C7H6N+ 1 104.0495 -1.35
  105.045 C6H5N2+ 1 105.0447 2.58
  105.07 C8H9+ 1 105.0699 1.43
  106.065 C7H8N+ 1 106.0651 -0.82
  118.065 C8H8N+ 1 118.0651 -1.42
  119.0729 C8H9N+ 1 119.073 -0.09
  120.0807 C8H10N+ 1 120.0808 -0.31
  121.0885 C8H11N+ 1 121.0886 -0.53
  122.0963 C8H12N+ 1 122.0964 -0.87
  130.0648 C9H8N+ 1 130.0651 -2.41
  134.0963 C9H12N+ 1 134.0964 -0.67
  146.0838 C9H10N2+ 1 146.0838 -0.09
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0386 32090.1 2
  77.0382 29495.8 2
  78.0464 18266.5 1
  79.0542 252223.1 22
  93.0573 248719.1 22
  94.0651 19447.8 1
  103.054 12596.2 1
  104.0493 43647.2 3
  105.045 34236.9 3
  105.07 11803.9 1
  106.065 10991028 999
  118.065 29715.8 2
  119.0729 270597.6 24
  120.0807 61507.4 5
  121.0885 740791.9 67
  122.0963 30390.8 2
  130.0648 13046.5 1
  134.0963 750286.6 68
  146.0838 29793.6 2
//