ACCESSION: MSBNK-LCSB-LU092951
RECORD_TITLE: 2-Chloro-5-nitro-N-phenylbenzamide; LC-ESI-QFT; MS2; CE: 15; 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 929
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3923
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3921
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-Chloro-5-nitro-N-phenylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₉ClN₂O₃
CH$EXACT_MASS: 276.0302
CH$SMILES: [O-][N+](=O)C1=CC=C(Cl)C(=C1)C(=O)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)
CH$LINK: CAS 22978-25-2
CH$LINK: CHEBI 79993
CH$LINK: KEGG C15627
CH$LINK: PUBCHEM CID:644213
CH$LINK: INCHIKEY DNTSIBUQMRRYIU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 559235

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 16.403 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 275.0231
MS$FOCUSED_ION: PRECURSOR_M/Z 275.0229
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21058240.51025
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$SPLASH: splash10-0a4i-0910000000-cd5717533a4477076477
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.9877 C6H3ClO- 1 125.9878 -1.09
  155.9858 C6H3ClNO2- 2 155.9858 0.01
  173.996 C6H5ClNO3- 2 173.9963 -1.9
  199.9757 C10HClN2O- 1 199.9783 -13.09
  239.0464 C13H7N2O3- 1 239.0462 0.69
  275.023 C13H8ClN2O3- 1 275.0229 0.37
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  125.9877 34561.5 4
  155.9858 8025666.5 999
  173.996 28593.8 3
  199.9757 120898.5 15
  239.0464 37293.1 4
  275.023 1240810.1 154
//