ACCESSION: MSBNK-LCSB-LU079803
RECORD_TITLE: 4-Nitrosodiphenylamine; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 798
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8689
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8687
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4-Nitrosodiphenylamine
CH$NAME: 4-nitroso-N-phenylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₀N₂O
CH$EXACT_MASS: 198.0793
CH$SMILES: O=NC1=CC=C(NC2=CC=CC=C2)C=C1
CH$IUPAC: InChI=1S/C12H10N2O/c15-14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H
CH$LINK: CAS 156-10-5
CH$LINK: CHEBI 82509
CH$LINK: KEGG C19479
CH$LINK: PUBCHEM CID:9074
CH$LINK: INCHIKEY OIJHFHYPXWSVPF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8721

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 16.721 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 199.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5286764.5
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$SPLASH: splash10-000t-0900000000-45bcd895c56c430042e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0443 C3H6NO+ 1 72.0444 -1.49
  77.0389 C6H5+ 1 77.0386 4.6
  83.0856 C6H11+ 1 83.0855 0.94
  100.0757 C5H10NO+ 1 100.0757 -0.08
  130.0652 C9H8N+ 1 130.0651 0.79
  144.0446 C9H6NO+ 1 144.0444 1.29
  154.0649 C11H8N+ 1 154.0651 -1.44
  155.0728 C11H9N+ 1 155.073 -0.73
  168.0809 C12H10N+ 1 168.0808 0.66
  169.0887 C12H11N+ 1 169.0886 0.4
  181.0761 C12H9N2+ 1 181.076 0.47
  182.084 C12H10N2+ 1 182.0838 0.57
  184.0755 C12H10NO+ 1 184.0757 -0.84
  198.0783 C12H10N2O+ 1 198.0788 -2.17
  199.0867 C12H11N2O+ 1 199.0866 0.47
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  72.0443 6026.9 1
  77.0389 6649.8 1
  83.0856 7025.8 1
  100.0757 15650.6 4
  130.0652 19918.1 5
  144.0446 5832.8 1
  154.0649 15470.3 4
  155.0728 19838.5 5
  168.0809 87672.8 23
  169.0887 573348.4 150
  181.0761 1170582.2 308
  182.084 1032189.3 271
  184.0755 23850.2 6
  198.0783 4538.4 1
  199.0867 3795072.5 999
//