ACCESSION: MSBNK-LCSB-LU092204
RECORD_TITLE: 6-Nitrobenzimidazole; LC-ESI-QFT; MS2; CE: 60; 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 5279
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5277
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 15457689.125
MS$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$SPLASH: splash10-0uxr-0900000000-d8b87f5e8456a61aa22c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 0.09
72.0443 C3H6NO+ 1 72.0444 -0.69
91.0416 C6H5N+ 1 91.0417 -0.84
93.0448 C5H5N2+ 1 93.0447 0.55
94.0526 C5H6N2+ 1 94.0525 0.25
106.0526 C6H6N2+ 1 106.0525 0.07
109.0397 C5H5N2O+ 1 109.0396 0.82
117.0448 C7H5N2+ 1 117.0447 0.84
118.0525 C7H6N2+ 1 118.0525 -0.49
133.0396 C7H5N2O+ 1 133.0396 -0.03
134.0474 C7H6N2O+ 1 134.0475 -0.24
150.0423 C7H6N2O2+ 1 150.0424 -0.22
152.0466 C6H6N3O2+ 1 152.0455 7.57
164.0454 C7H6N3O2+ 1 164.0455 -0.45
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
54.0338 23383.1 3
72.0443 8262.7 1
91.0416 35095.6 4
93.0448 18085.3 2
94.0526 107598.7 15
106.0526 200704.9 28
109.0397 7296.9 1
117.0448 7237.4 1
118.0525 3953202.8 557
133.0396 39335.2 5
134.0474 289679.7 40
150.0423 7086364 999
152.0466 27484.8 3
164.0454 1148201 161
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