ACCESSION: MSBNK-LCSB-LU079804
RECORD_TITLE: 4-Nitrosodiphenylamine; LC-ESI-QFT; MS2; CE: 60; 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 8654
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8652
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 6180207.5625
MS$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$SPLASH: splash10-001i-0900000000-bda6e5e26cc526794e87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.53
66.0464 C5H6+ 1 66.0464 -0.22
72.0444 C3H6NO+ 1 72.0444 0.31
77.0387 C6H5+ 1 77.0386 1.33
78.0464 C6H6+ 1 78.0464 -0.16
83.0855 C6H11+ 1 83.0855 -0.35
100.0756 C5H10NO+ 1 100.0757 -0.47
115.0542 C9H7+ 1 115.0542 -0.23
128.0496 C9H6N+ 1 128.0495 1.23
129.0574 C9H7N+ 1 129.0573 0.77
130.0651 C9H8N+ 1 130.0651 -0.03
142.0776 C11H10+ 1 142.0777 -0.86
144.0445 C9H6NO+ 1 144.0444 0.76
146.0599 C9H8NO+ 1 146.06 -0.99
154.0651 C11H8N+ 1 154.0651 -0.26
155.0614 C10H7N2+ 1 155.0604 6.48
155.0729 C11H9N+ 1 155.073 -0.43
156.0808 C11H10N+ 1 156.0808 0.37
165.0576 C12H7N+ 1 165.0573 2
167.0734 C12H9N+ 1 167.073 2.47
168.0808 C12H10N+ 1 168.0808 0.11
169.0886 C12H11N+ 1 169.0886 -0.14
181.076 C12H9N2+ 1 181.076 -0.21
182.0838 C12H10N2+ 1 182.0838 -0.26
183.0679 C12H9NO+ 1 183.0679 0.38
184.0756 C12H10NO+ 1 184.0757 -0.35
199.0866 C12H11N2O+ 1 199.0866 0.09
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
55.0543 7249.4 1
66.0464 12991.8 3
72.0444 14528.3 3
77.0387 5299.6 1
78.0464 5921 1
83.0855 10130.3 2
100.0756 8616.9 2
115.0542 4923 1
128.0496 8374 1
129.0574 6424.5 1
130.0651 83117.6 19
142.0776 6348.6 1
144.0445 14767.6 3
146.0599 4513.6 1
154.0651 48298.6 11
155.0614 11519.7 2
155.0729 54558.3 12
156.0808 6600.3 1
165.0576 4777.4 1
167.0734 12930.5 3
168.0808 405597.8 96
169.0886 668961.2 158
181.076 4210472 999
182.0838 901733.2 213
183.0679 6743.1 1
184.0756 48802.4 11
199.0866 1089439.6 258
//
