ACCESSION: MSBNK-LCSB-LU092254
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 2489
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2487
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 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$CHROMATOGRAPHY: RETENTION_TIME 10.075 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 24904178.50098
MS$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$SPLASH: splash10-01q9-0900000000-2dfde9162bf9ef984974
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0146 C3HN2- 1 65.0145 0.74
65.9985 C3NO- 1 65.9985 -0.23
67.0302 C3H3N2- 1 67.0302 0.57
68.0142 C3H2NO- 1 68.0142 0.51
91.0302 C5H3N2- 1 91.0302 0.27
92.038 C5H4N2- 1 92.038 0.09
93.0221 C5H3NO- 1 93.022 0.97
95.0251 C4H3N2O- 1 95.0251 0.05
104.038 C6H4N2- 1 104.038 0.44
105.0217 C6H3NO- 1 105.022 -2.92
107.0252 C5H3N2O- 1 107.0251 1.47
108.0329 C5H4N2O- 1 108.0329 0.14
115.0301 C7H3N2- 1 115.0302 -0.36
116.038 C7H4N2- 1 116.038 -0.13
118.0409 C6H4N3- 1 118.0411 -1.27
119.0251 C6H3N2O- 1 119.0251 -0.22
132.0329 C7H4N2O- 1 132.0329 -0.13
147.0201 C7H3N2O2- 1 147.02 0.87
162.0309 C7H4N3O2- 1 162.0309 0.01
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
65.0146 10574.9 1
65.9985 8276.5 1
67.0302 14704.9 2
68.0142 6876 1
91.0302 295815 48
92.038 158052 26
93.0221 16729.9 2
95.0251 47132 7
104.038 260932.9 42
105.0217 7625.6 1
107.0252 8523.1 1
108.0329 151608.8 24
115.0301 130582 21
116.038 297715.1 49
118.0409 16130.8 2
119.0251 262406.3 43
132.0329 6062986 999
147.0201 23511.1 3
162.0309 3655891.5 602
//
