ACCESSION: MSBNK-Keio_Univ-KO003555
RECORD_TITLE: 2-Methylmercaptobenzothiazole; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-014i-1900000000-cdf4e0c3f91bae95f3ad
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  44.200 29703.0 9
  56.300 14851.5 5
  59.100 49505.0 16
  63.500 34653.5 11
  78.800 49505.0 16
  91.100 400990.5 127
  96.200 84158.5 27
  105.000 79208.0 25
  108.100 74257.5 23
  109.100 603961.0 191
  123.300 574258.0 181
  127.700 24752.5 8
  135.000 400990.5 127
  139.500 24752.5 8
  153.900 44554.5 14
  155.100 153465.5 48
  163.600 14851.5 5
  166.000 34653.5 11
  167.200 3163369.5 999
  180.500 39604.0 13
  181.100 54455.5 17
  182.300 594060.0 188
//