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MassBank Record: KO003556

2-Methylmercaptobenzothiazole; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003556
RECORD_TITLE: 2-Methylmercaptobenzothiazole; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M150

CH$NAME: 2-Methylmercaptobenzothiazole
CH$NAME: 2-Methylthiobenzothiazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H7NS2
CH$EXACT_MASS: 181.00199
CH$SMILES: CSc(n1)sc(c2)c(ccc2)1
CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
CH$LINK: CAS 615-22-5
CH$LINK: KEGG C10910
CH$LINK: NIKKAJI J37.327C
CH$LINK: PUBCHEM SID:13093
CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70274236

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 182
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0avi-3900000000-6fa255043d316c99d868
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  44.800 19802.0 30
  64.100 74257.5 114
  65.200 94059.5 144
  67.000 14851.5 23
  77.300 118812.0 182
  82.100 24752.5 38
  83.800 39604.0 61
  91.200 405941.0 621
  96.100 202970.5 310
  102.700 153465.5 235
  108.200 217822.0 333
  109.200 653466.0 999
  123.300 514852.0 787
  126.700 19802.0 30
  134.800 272277.5 416
  153.300 24752.5 38
  155.000 34653.5 53
  166.100 59406.0 91
  167.300 504951.0 772
  179.900 14851.5 23
  182.500 54455.5 83
//

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