MassBank Record: LU086803

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3-[Ethyl(phenyl)amino]propanenitrile; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

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

ACCESSION: LU086803
RECORD_TITLE: 3-[Ethyl(phenyl)amino]propanenitrile; LC-ESI-QFT; MS2; CE: 45; 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 8295
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8293

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 14212187.75
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$SPLASH: splash10-0ab9-0900000000-757551502ed235e1421c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.35
  70.0651 C4H8N+ 1 70.0651 -0.87
  77.0386 C6H5+ 1 77.0386 0.29
  79.0542 C6H7+ 1 79.0542 0.21
  93.0574 C6H7N+ 1 93.0573 0.69
  104.0493 C7H6N+ 1 104.0495 -1.42
  106.0651 C7H8N+ 1 106.0651 -0.24
  119.0731 C8H9N+ 1 119.073 1.45
  120.081 C8H10N+ 1 120.0808 1.78
  121.0886 C8H11N+ 1 121.0886 -0.09
  122.0963 C8H12N+ 1 122.0964 -0.68
  130.0651 C9H8N+ 1 130.0651 -0.18
  134.0964 C9H12N+ 1 134.0964 -0.32
  145.0761 C9H9N2+ 1 145.076 0.73
  146.0838 C9H10N2+ 1 146.0838 -0.09
  147.0916 C9H11N2+ 1 147.0917 -0.49
  158.0963 C11H12N+ 1 158.0964 -0.61
  175.1229 C11H15N2+ 1 175.123 -0.21
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0229 5893.1 1
  70.0651 38739.7 6
  77.0386 21410.8 3
  79.0542 10375.6 1
  93.0574 56041 9
  104.0493 18361.4 3
  106.0651 5663615.5 999
  119.0731 56099 9
  120.081 19515.4 3
  121.0886 3372850.2 594
  122.0963 130714.9 23
  130.0651 24367.5 4
  134.0964 2690890.2 474
  145.0761 23393.8 4
  146.0838 442553.6 78
  147.0916 137682.2 24
  158.0963 11831.7 2
  175.1229 1361752.6 240
//