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MassBank Record: KO003554

2-Methylmercaptobenzothiazole; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: KO003554
RECORD_TITLE: 2-Methylmercaptobenzothiazole; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0159-0900000000-6792e238ca79a774d1f2
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  39.800 39604.0 7
  44.700 34653.5 6
  59.300 59406.0 11
  78.900 29703.0 5
  80.900 39604.0 7
  83.600 24752.5 4
  91.000 138614.0 25
  96.800 14851.5 3
  102.900 34653.5 6
  104.900 212871.5 38
  106.600 14851.5 3
  109.200 168317.0 30
  112.100 14851.5 3
  113.600 29703.0 5
  119.100 99010.0 18
  123.000 103960.5 19
  123.400 59406.0 11
  129.100 59406.0 11
  135.200 356436.0 64
  149.800 44554.5 8
  166.200 34653.5 6
  167.100 5559411.5 999
  182.200 3732677.0 671
//

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