ACCESSION: MSBNK-LCSB-LU079853
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 4085
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4080
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 NEGATIVE
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 16.701 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 216.994
MS$FOCUSED_ION: PRECURSOR_M/Z 197.072
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3121139.34082
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$SPLASH: splash10-0002-0900000000-f9ab335e280c6f3d7f7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0347 C6H4N- 1 90.0349 -2.9
  94.0298 C5H4NO- 1 94.0298 -0.09
  121.0406 C6H5N2O- 1 121.0407 -0.82
  154.0663 C11H8N- 1 154.0662 0.52
  166.0662 C12H8N- 1 166.0662 0.06
  167.0742 C12H9N- 1 167.074 0.9
  170.0612 C11H8NO- 1 170.0611 0.37
  183.069 C12H9NO- 1 183.069 0.17
  195.0564 C12H7N2O- 1 195.0564 -0.04
  197.072 C12H9N2O- 1 197.072 -0.01
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  90.0347 3154.5 3
  94.0298 15128 16
  121.0406 2404.1 2
  154.0663 21671.7 23
  166.0662 158439.4 174
  167.0742 34201.2 37
  170.0612 237279.1 261
  183.069 36899.8 40
  195.0564 7515.3 8
  197.072 906069.3 999
//