ACCESSION: MSBNK-LCSB-LU092202
RECORD_TITLE: 6-Nitrobenzimidazole; LC-ESI-QFT; MS2; CE: 30; 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 922
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5306
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5301
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 6-Nitrobenzimidazole
CH$NAME: 5-Nitrobenzimidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₅N₃O₂
CH$EXACT_MASS: 163.0382
CH$SMILES: [O-][N+](=O)C1=CC2=C(NC=N2)C=C1
CH$IUPAC: InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)
CH$LINK: CAS 94-52-0
CH$LINK: PUBCHEM CID:7195
CH$LINK: INCHIKEY XPAZGLFMMUODDK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6927

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 10.079 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 164.0455
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14767855.0625
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$SPLASH: splash10-03di-0900000000-f1408c780dcf5284c07a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0526 C5H6N2+ 1 94.0525 0.01
  106.0525 C6H6N2+ 1 106.0525 -0.29
  118.0524 C7H6N2+ 1 118.0525 -0.94
  134.0474 C7H6N2O+ 1 134.0475 -0.81
  150.0423 C7H6N2O2+ 1 150.0424 -0.32
  164.0453 C7H6N3O2+ 1 164.0455 -1.1
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  94.0526 26561.3 2
  106.0525 20468.5 1
  118.0524 911545.7 88
  134.0474 166916 16
  150.0423 1690733.2 163
  164.0453 10299732 999
//