ACCESSION: MSBNK-LCSB-LU039955
RECORD_TITLE: 4-Nitro-N-phenylaniline; 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 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 4880
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4876
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 29545630.36133
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$SPLASH: splash10-01q9-0920000000-2f7f936e443e7bd49a95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0349 C6H4N- 1 90.0349 0.06
  93.0346 C6H5O- 1 93.0346 0.58
  107.0377 C6H5NO- 1 107.0377 0.2
  116.0508 C8H6N- 1 116.0506 1.77
  119.025 C6H3N2O- 1 119.0251 -0.32
  122.0247 C6H4NO2- 1 122.0248 -0.42
  137.0357 C6H5N2O2- 1 137.0357 0.06
  140.0508 C10H6N- 1 140.0506 1.27
  153.0586 C11H7N- 1 153.0584 1.29
  154.0662 C11H8N- 1 154.0662 -0.39
  165.0584 C12H7N- 1 165.0584 -0.01
  166.0662 C12H8N- 1 166.0662 0
  167.062 C11H7N2- 1 167.0615 3.05
  167.0741 C12H9N- 1 167.074 0.57
  168.0454 C11H6NO- 1 168.0455 -0.37
  170.0613 C11H8NO- 1 170.0611 0.93
  181.0534 C12H7NO- 1 181.0533 0.64
  182.0611 C12H8NO- 1 182.0611 0.06
  183.069 C12H9NO- 1 183.069 0.16
  195.0562 C12H7N2O- 1 195.0564 -0.83
  198.0561 C12H8NO2- 1 198.0561 0.26
  211.0514 C12H7N2O2- 1 211.0513 0.56
  213.067 C12H9N2O2- 1 213.067 0.29
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  90.0349 21250.9 85
  93.0346 76433.3 308
  107.0377 40241.6 162
  116.0508 14874.5 60
  119.025 4186.8 16
  122.0247 25995.6 104
  137.0357 196770 794
  140.0508 8419 34
  153.0586 17593.1 71
  154.0662 46212.3 186
  165.0584 4397.1 17
  166.0662 127723.1 515
  167.062 6214.7 25
  167.0741 7378.7 29
  168.0454 15511.8 62
  170.0613 43990.2 177
  181.0534 147041.2 593
  182.0611 178306.8 720
  183.069 208161.3 840
  195.0562 6085.9 24
  198.0561 15660.3 63
  211.0514 100718.6 406
  213.067 247344.1 999
//