ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 616466
CH$LINK: COMPTOX DTXSID9025536

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//