ACCESSION: MSBNK-LCSB-LU079806
RECORD_TITLE: 4-Nitrosodiphenylamine; LC-ESI-QFT; MS2; CE: 90; 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 8608
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8606
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 5866564.03125
MS$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$SPLASH: splash10-001i-0900000000-ee482b103a1b30611f95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.93
55.0542 C4H7+ 1 55.0542 0.05
65.0386 C5H5+ 1 65.0386 -0.29
66.0463 C5H6+ 1 66.0464 -0.79
77.0383 C6H5+ 1 77.0386 -3.53
78.0464 C6H6+ 1 78.0464 -0.06
79.0417 C5H5N+ 1 79.0417 0.62
92.0494 C6H6N+ 1 92.0495 -1.29
95.0492 C6H7O+ 1 95.0491 0.24
97.0077 C8H+ 1 97.0073 3.98
102.0465 C8H6+ 1 102.0464 0.76
103.0416 C7H5N+ 1 103.0417 -0.29
103.0541 C8H7+ 1 103.0542 -0.98
104.0494 C7H6N+ 1 104.0495 -0.32
105.0448 C6H5N2+ 1 105.0447 0.41
115.0542 C9H7+ 1 115.0542 -0.09
117.0574 C8H7N+ 1 117.0573 0.6
127.0541 C10H7+ 1 127.0542 -0.62
128.0495 C9H6N+ 1 128.0495 -0.08
129.0573 C9H7N+ 1 129.0573 -0.18
129.07 C10H9+ 1 129.0699 0.75
130.0651 C9H8N+ 1 130.0651 -0.03
141.0698 C11H9+ 1 141.0699 -0.45
142.0778 C11H10+ 1 142.0777 0.86
143.073 C10H9N+ 1 143.073 0.57
144.0443 C9H6NO+ 1 144.0444 -0.3
145.0647 C10H9O+ 1 145.0648 -0.4
146.06 C9H8NO+ 1 146.06 -0.05
154.0651 C11H8N+ 1 154.0651 -0.16
155.0604 C10H7N2+ 1 155.0604 0.18
155.0723 C11H9N+ 1 155.073 -3.87
156.0681 C10H8N2+ 1 156.0682 -0.78
156.0807 C11H10N+ 1 156.0808 -0.7
160.0757 C10H10NO+ 1 160.0757 -0.07
165.0571 C12H7N+ 1 165.0573 -1.15
167.073 C12H9N+ 1 167.073 0.28
168.0808 C12H10N+ 1 168.0808 0.02
169.0886 C12H11N+ 1 169.0886 -0.05
179.0603 C12H7N2+ 1 179.0604 -0.51
180.0684 C12H8N2+ 1 180.0682 0.96
181.076 C12H9N2+ 1 181.076 -0.37
182.0838 C12H10N2+ 1 182.0838 -0.1
183.068 C12H9NO+ 1 183.0679 0.88
184.0752 C12H10NO+ 1 184.0757 -2.67
199.0862 C12H11N2O+ 1 199.0866 -1.75
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
53.0385 15503.6 2
55.0542 15520.8 2
65.0386 15966.4 3
66.0463 82581.1 15
77.0383 12309.5 2
78.0464 45935.2 8
79.0417 8718.5 1
92.0494 20159.8 3
95.0492 46982.1 8
97.0077 10717.9 2
102.0465 6919.3 1
103.0416 5268.5 1
103.0541 21396.9 4
104.0494 9141.2 1
105.0448 31850.8 6
115.0542 14878.2 2
117.0574 6848.9 1
127.0541 11605 2
128.0495 454400.9 86
129.0573 21515.9 4
129.07 15695.4 3
130.0651 153843.1 29
141.0698 28562.3 5
142.0778 10193.4 1
143.073 13244.5 2
144.0443 22648.9 4
145.0647 20500.2 3
146.06 432788.8 82
154.0651 432794 82
155.0604 50593.6 9
155.0723 23375.2 4
156.0681 5932.7 1
156.0807 12453 2
160.0757 13925.8 2
165.0571 11553.4 2
167.073 155559.1 29
168.0808 446230.9 85
169.0886 54180.5 10
179.0603 12755.3 2
180.0684 38947.2 7
181.076 5219902 999
182.0838 41271 7
183.068 5773.6 1
184.0752 15135.7 2
199.0862 10901.5 2
//
