ACCESSION: MSBNK-LCSB-LU039954
RECORD_TITLE: 4-Nitro-N-phenylaniline; 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 399
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4916
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4913
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4-Nitro-N-phenylaniline
CH$NAME: 4-Nitrodiphenylamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₀N₂O₂
CH$EXACT_MASS: 214.0742
CH$SMILES: [O-][N+](=O)C1=CC=C(NC2=CC=CC=C2)C=C1
CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H
CH$LINK: CAS 836-30-6
CH$LINK: PUBCHEM CID:13271
CH$LINK: INCHIKEY XXYMSQQCBUKFHE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12712

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17.870 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 213.067
MS$FOCUSED_ION: PRECURSOR_M/Z 213.067
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 41078563.91211
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$SPLASH: splash10-03e9-0790000000-df93db5d689d7e56c85f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0349 C6H4N- 1 90.0349 -0.62
  93.0346 C6H5O- 1 93.0346 0.01
  107.0377 C6H5NO- 1 107.0377 0.7
  116.0507 C8H6N- 1 116.0506 0.98
  119.0246 C6H3N2O- 1 119.0251 -4.42
  122.0247 C6H4NO2- 1 122.0248 -0.61
  137.0356 C6H5N2O2- 1 137.0357 -0.05
  140.0506 C10H6N- 1 140.0506 0.18
  141.0584 C10H7N- 1 141.0584 -0.23
  153.0583 C11H7N- 1 153.0584 -0.91
  154.0663 C11H8N- 1 154.0662 0.6
  165.0583 C12H7N- 1 165.0584 -0.75
  166.0663 C12H8N- 1 166.0662 0.19
  167.0741 C12H9N- 1 167.074 0.48
  168.0458 C11H6NO- 1 168.0455 1.81
  170.0613 C11H8NO- 1 170.0611 1.02
  178.0541 C12H6N2- 1 178.0536 2.7
  181.0534 C12H7NO- 1 181.0533 0.64
  182.0611 C12H8NO- 1 182.0611 -0.1
  183.0689 C12H9NO- 1 183.069 -0.25
  195.0567 C12H7N2O- 1 195.0564 1.52
  198.0563 C12H8NO2- 1 198.0561 1.03
  211.0514 C12H7N2O2- 1 211.0513 0.34
  213.067 C12H9N2O2- 1 213.067 0.01
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  90.0349 6433.1 2
  93.0346 89856 35
  107.0377 12036.4 4
  116.0507 16815.5 6
  119.0246 6496 2
  122.0247 26844.6 10
  137.0356 249230.5 98
  140.0506 13436.9 5
  141.0584 10208.4 4
  153.0583 7358.6 2
  154.0663 31404.9 12
  165.0583 19498.8 7
  166.0663 108220.3 42
  167.0741 15048 5
  168.0458 28865.3 11
  170.0613 62334.3 24
  178.0541 7555.8 2
  181.0534 120114.9 47
  182.0611 417915 165
  183.0689 1296988.2 512
  195.0567 23439.1 9
  198.0563 20491.9 8
  211.0514 380848.2 150
  213.067 2529342.2 999
//