ACCESSION: MSBNK-LCSB-LU072106
RECORD_TITLE: 2-Mercaptobenzimidazole; 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 721
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6221
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6219
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2-Mercaptobenzimidazole
CH$NAME: 1H-benzimidazole-2-thiol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H6N2S
CH$EXACT_MASS: 150.0252
CH$SMILES: S=C1NC2=CC=CC=C2N1
CH$IUPAC: InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
CH$LINK: CAS
99-88-7
CH$LINK: CHEMSPIDER
616466
CH$LINK: INCHIKEY
YHMYGUUIMTVXNW-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:707035
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 11.929 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 151.0324
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2554136.1875
MS$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$SPLASH: splash10-00kf-9700000000-cdc90f7abac64e5dfdd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0106 C2H5S+ 1 61.0106 -0.58
65.0386 C5H5+ 1 65.0386 0.33
66.0464 C5H6+ 1 66.0464 -0.08
67.0542 C5H7+ 1 67.0542 -0.36
80.0495 C5H6N+ 1 80.0495 0.17
92.0495 C6H6N+ 1 92.0495 0.73
93.0574 C6H7N+ 1 93.0573 0.91
97.0105 C5H5S+ 1 97.0106 -2
118.0526 C7H6N2+ 1 118.0525 0.39
119.0605 C7H7N2+ 1 119.0604 0.87
124.0217 C6H6NS+ 1 124.0215 0.91
134.0061 C7H4NS+ 1 134.0059 1.68
150.0249 C7H6N2S+ 1 150.0246 1.7
151.0326 C7H7N2S+ 1 151.0324 0.9
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
61.0106 5492.8 6
65.0386 184649.8 203
66.0464 21072.2 23
67.0542 1831.6 2
80.0495 9530.2 10
92.0495 222344.3 245
93.0574 905616.7 999
97.0105 3903.6 4
118.0526 566787.6 625
119.0605 116505 128
124.0217 12518.6 13
134.0061 3984.7 4
150.0249 14579.7 16
151.0326 347219 383
//
