ACCESSION: MSBNK-LCSB-LU092256
RECORD_TITLE: 6-Nitrobenzimidazole; LC-ESI-QFT; MS2; CE: 90; 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 2507
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2504
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 23814610.12744
MS$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$SPLASH: splash10-0159-1900000000-61b79e8d639dbefd17d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0192 C4H2N- 1 64.0193 -0.48
65.0146 C3HN2- 1 65.0145 0.74
65.9984 C3NO- 1 65.9985 -1.39
67.0301 C3H3N2- 1 67.0302 -0.57
68.0142 C3H2NO- 1 68.0142 0.62
88.0192 C6H2N- 1 88.0193 -0.26
91.0302 C5H3N2- 1 91.0302 0.27
92.038 C5H4N2- 1 92.038 0.25
93.022 C5H3NO- 1 93.022 0.23
95.0251 C4H3N2O- 1 95.0251 0.22
97.0041 C3HN2O2- 1 97.0044 -2.53
104.038 C6H4N2- 1 104.038 0.37
105.022 C6H3NO- 1 105.022 0.13
106.0174 C5H2N2O- 1 106.0173 1.1
107.0251 C5H3N2O- 1 107.0251 0.26
108.0329 C5H4N2O- 1 108.0329 0.21
115.0301 C7H3N2- 1 115.0302 -0.23
116.038 C7H4N2- 1 116.038 -0.26
119.0251 C6H3N2O- 1 119.0251 -0.29
120.0331 C6H4N2O- 1 120.0329 1.97
132.0329 C7H4N2O- 1 132.0329 -0.25
135.0201 C6H3N2O2- 1 135.02 0.69
147.0201 C7H3N2O2- 1 147.02 0.76
162.0309 C7H4N3O2- 1 162.0309 -0.08
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
64.0192 29267.5 11
65.0146 11688.9 4
65.9984 16544.6 6
67.0301 20560.5 8
68.0142 11871.5 4
88.0192 25658.9 10
91.0302 435328.1 177
92.038 204496.8 83
93.022 18874.6 7
95.0251 83207.9 33
97.0041 2832 1
104.038 537934.7 218
105.022 35258.6 14
106.0174 5637.5 2
107.0251 11437.8 4
108.0329 220060.8 89
115.0301 2038295.2 829
116.038 375589.5 152
119.0251 411035.5 167
120.0331 4312.6 1
132.0329 2454127.2 999
135.0201 4334.2 1
147.0201 29724.3 12
162.0309 257714.4 104
//
