ACCESSION: MSBNK-LCSB-LU039956
RECORD_TITLE: 4-Nitro-N-phenylaniline; 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 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 4895
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4894
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 40002450.99805
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$SPLASH: splash10-001r-1900000000-256039296bfdd6107e61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0349 C6H4N- 1 90.0349 0.23
  93.0346 C6H5O- 1 93.0346 0.26
  107.0378 C6H5NO- 1 107.0377 1.41
  116.0506 C8H6N- 1 116.0506 0.19
  122.025 C6H4NO2- 1 122.0248 1.76
  137.0357 C6H5N2O2- 1 137.0357 0.17
  153.0585 C11H7N- 1 153.0584 0.39
  154.0663 C11H8N- 1 154.0662 0.4
  165.0586 C12H7N- 1 165.0584 1
  166.0663 C12H8N- 1 166.0662 0.37
  168.0457 C11H6NO- 1 168.0455 1.09
  170.0612 C11H8NO- 1 170.0611 0.57
  181.0534 C12H7NO- 1 181.0533 0.47
  182.0611 C12H8NO- 1 182.0611 0.06
  183.069 C12H9NO- 1 183.069 0.16
  198.0562 C12H8NO2- 1 198.0561 0.88
  211.0516 C12H7N2O2- 1 211.0513 1.21
  213.0669 C12H9N2O2- 1 213.067 -0.07
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  90.0349 50951.4 327
  93.0346 57747.6 371
  107.0378 59629.1 383
  116.0506 21047 135
  122.025 6641.6 42
  137.0357 155229.5 999
  153.0585 35092.6 225
  154.0663 36678.2 236
  165.0586 6435.4 41
  166.0663 121327.1 780
  168.0457 15125.1 97
  170.0612 15560.8 100
  181.0534 143768.5 925
  182.0611 72311.3 465
  183.069 33037.2 212
  198.0562 7769.5 50
  211.0516 23527.6 151
  213.0669 17871.1 115
//