ACCESSION: MSBNK-Keio_Univ-KO003552
RECORD_TITLE: 2-Methylmercaptobenzothiazole; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-001i-0900000000-18f204f087467101a29b
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  49.800 74257.5 4
  57.200 64356.5 3
  68.400 34653.5 2
  75.800 133663.5 6
  78.000 153465.5 7
  81.800 64356.5 3
  89.100 34653.5 2
  91.900 39604.0 2
  92.900 470297.5 22
  94.000 103960.5 5
  102.800 54455.5 3
  105.000 267327.0 13
  105.300 69307.0 3
  109.900 44554.5 2
  110.300 9901.0 1
  118.800 44554.5 2
  121.200 74257.5 4
  122.200 113861.5 5
  130.800 19802.0 1
  133.400 69307.0 3
  135.800 19802.0 1
  138.200 79208.0 4
  147.200 133663.5 6
  150.200 103960.5 5
  164.100 113861.5 5
  165.400 1747526.5 83
  167.200 99010.0 5
  182.200 20970318.0 999
//