ACCESSION: MSBNK-Keio_Univ-KO004131
RECORD_TITLE: Thiabendazole; 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 T028

CH$NAME: Thiabendazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₇N₃S
CH$EXACT_MASS: 201.03607
CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3
CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
CH$LINK: KEGG C07131
CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0021337

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$FOCUSED_ION: PRECURSOR_M/Z 202
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-4900000000-a1599bcbfe1fe550efc3
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  43.300 24752.5 7
  55.200 99010.0 29
  57.400 34653.5 10
  65.100 1346536.0 391
  67.200 34653.5 10
  76.900 128713.0 37
  89.900 64356.5 19
  90.900 29703.0 9
  92.100 1089110.0 316
  102.500 49505.0 14
  104.300 405941.0 118
  106.900 39604.0 11
  110.800 49505.0 14
  118.100 108911.0 32
  129.200 44554.5 13
  131.000 3440597.5 999
  133.900 178218.0 52
  141.800 39604.0 11
  142.000 34653.5 10
  143.300 346535.0 101
  152.000 14851.5 4
  157.200 49505.0 14
  158.000 54455.5 16
  168.500 19802.0 6
  170.400 49505.0 14
  175.200 1410892.5 410
  202.500 123762.5 36
//