MassBank Record: SM820501



 2-Mercaptobenzimidazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM820501
RECORD_TITLE: 2-Mercaptobenzimidazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8205

CH$NAME: 2-Mercaptobenzimidazole CH$NAME: 1,3-dihydrobenzimidazole-2-thione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H6N2S CH$EXACT_MASS: 150.02517 CH$SMILES: SC1=NC2=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$LINK: PUBCHEM CID:707035 CH$LINK: INCHIKEY YHMYGUUIMTVXNW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 616466
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.318 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 151.0323 MS$FOCUSED_ION: PRECURSOR_M/Z 151.0324 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0udi-0900000000-fb98672233d1be54e37c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0385 C5H5+ 1 65.0386 -0.66 92.0494 C6H6N+ 1 92.0495 -0.49 93.0573 C6H7N+ 1 93.0573 -0.25 118.0525 C7H6N2+ 1 118.0525 -0.32 119.0604 C7H7N2+ 1 119.0604 -0.18 150.0244 C7H6N2S+ 1 150.0246 -1.54 151.0324 C7H7N2S+ 1 151.0324 -0.19 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 65.0385 141409.7 1 92.0494 544916.9 4 93.0573 5507021.5 49 118.0525 2032992.6 18 119.0604 1085892.9 9 150.0244 130153 1 151.0324 110769840 999 //