ACCESSION: MSBNK-LCSB-LU079805
RECORD_TITLE: 4-Nitrosodiphenylamine; LC-ESI-QFT; MS2; CE: 75; 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 8682
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8680
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 4780139
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$SPLASH: splash10-001i-0900000000-0ef965befe9bd488ff21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.5
  66.0464 C5H6+ 1 66.0464 -0.1
  72.0443 C3H6NO+ 1 72.0444 -1.92
  77.0386 C6H5+ 1 77.0386 0.63
  78.0464 C6H6+ 1 78.0464 0.24
  92.0495 C6H6N+ 1 92.0495 -0.21
  95.0491 C6H7O+ 1 95.0491 -0.4
  104.0495 C7H6N+ 1 104.0495 0.56
  105.0448 C6H5N2+ 1 105.0447 1.14
  115.0543 C9H7+ 1 115.0542 0.37
  128.0495 C9H6N+ 1 128.0495 -0.08
  129.0573 C9H7N+ 1 129.0573 0.3
  129.0701 C10H9+ 1 129.0699 1.46
  130.0652 C9H8N+ 1 130.0651 0.44
  141.0699 C11H9+ 1 141.0699 -0.13
  142.078 C11H10+ 1 142.0777 2.04
  143.0732 C10H9N+ 1 143.073 1.75
  144.0444 C9H6NO+ 1 144.0444 -0.09
  146.06 C9H8NO+ 1 146.06 0.06
  154.0651 C11H8N+ 1 154.0651 0.04
  155.0608 C10H7N2+ 1 155.0604 2.44
  155.0729 C11H9N+ 1 155.073 -0.53
  156.0806 C11H10N+ 1 156.0808 -0.9
  165.0572 C12H7N+ 1 165.0573 -0.59
  167.073 C12H9N+ 1 167.073 0.55
  168.0808 C12H10N+ 1 168.0808 0.3
  169.0886 C12H11N+ 1 169.0886 0.22
  180.068 C12H8N2+ 1 180.0682 -1.16
  181.076 C12H9N2+ 1 181.076 -0.04
  182.0839 C12H10N2+ 1 182.0838 0.15
  183.0679 C12H9NO+ 1 183.0679 -0.04
  184.0755 C12H10NO+ 1 184.0757 -0.84
  199.0867 C12H11N2O+ 1 199.0866 0.47
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  55.0543 9687.4 1
  66.0464 45951.5 9
  72.0443 10910.3 2
  77.0386 5992.1 1
  78.0464 21400.1 4
  92.0495 6130.6 1
  95.0491 7974.6 1
  104.0495 6369.1 1
  105.0448 11555.1 2
  115.0543 8674.7 1
  128.0495 58968.4 11
  129.0573 12214.2 2
  129.0701 8779 1
  130.0652 113345.1 22
  141.0699 7213.5 1
  142.078 14692.3 2
  143.0732 12345.7 2
  144.0444 17514.9 3
  146.06 73015.8 14
  154.0651 111881 22
  155.0608 21341.4 4
  155.0729 37887.4 7
  156.0806 10788 2
  165.0572 8569.2 1
  167.073 47176.8 9
  168.0808 529616.6 105
  169.0886 214497.1 42
  180.068 7360.9 1
  181.076 5013395.5 999
  182.0839 219383.4 43
  183.0679 6316.5 1
  184.0755 37311.4 7
  199.0867 131341.2 26
//