ACCESSION: MSBNK-LCSB-LU124753
RECORD_TITLE: 4-Nitrobenzoic acid; LC-ESI-QFT; MS2; CE: 45; 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 1247
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3623
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3622
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4-Nitrobenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₅NO₄
CH$EXACT_MASS: 167.0219
CH$SMILES: OC(=O)C1=CC=C(C=C1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
CH$LINK: CAS 62-23-7
CH$LINK: CHEBI 262350
CH$LINK: KEGG C18625
CH$LINK: PUBCHEM CID:6108
CH$LINK: INCHIKEY OTLNPYWUJOZPPA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5882

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 14.843 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 166.0146
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2762514.990967
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$SPLASH: splash10-00di-0900000000-27e9885d1b1e69a97b97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0268 C6H4O- 1 92.0268 0.28
  95.0139 C5H3O2- 1 95.0139 0.56
  108.0217 C6H4O2- 1 108.0217 0.22
  122.0248 C6H4NO2- 1 122.0248 0.22
  138.0198 C6H4NO3- 1 138.0197 0.61
  166.0145 C7H4NO4- 1 166.0146 -0.25
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  92.0268 13156.6 16
  95.0139 7010.1 8
  108.0217 7664.1 9
  122.0248 800245.1 999
  138.0198 7008.7 8
  166.0145 31142.1 38
//