ACCESSION: MSBNK-LCSB-LU092253
RECORD_TITLE: 6-Nitrobenzimidazole; 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 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 2500
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2498
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 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 10.075 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 162.0308
MS$FOCUSED_ION: PRECURSOR_M/Z 162.0309
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24952146.91699
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$SPLASH: splash10-03e9-0900000000-1c1f55455a8b5de4406d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0302 C5H3N2- 1 91.0302 -0.07
  92.038 C5H4N2- 1 92.038 0.34
  95.0251 C4H3N2O- 1 95.0251 -0.11
  104.0381 C6H4N2- 1 104.038 0.59
  108.033 C5H4N2O- 1 108.0329 0.7
  115.0298 C7H3N2- 1 115.0302 -2.88
  116.0379 C7H4N2- 1 116.038 -0.79
  118.0411 C6H4N3- 1 118.0411 -0.04
  119.025 C6H3N2O- 1 119.0251 -0.48
  132.0329 C7H4N2O- 1 132.0329 -0.36
  147.0201 C7H3N2O2- 1 147.02 0.45
  162.0309 C7H4N3O2- 1 162.0309 -0.27
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  91.0302 120309.9 12
  92.038 64233.5 6
  95.0251 22964.1 2
  104.0381 81671.8 8
  108.033 53069.9 5
  115.0298 26484.5 2
  116.0379 140940.8 15
  118.0411 15276.3 1
  119.025 97435.9 10
  132.0329 5117318.5 551
  147.0201 10387.8 1
  162.0309 9271906 999
//