ACCESSION: MSBNK-Keio_Univ-KO004130
RECORD_TITLE: Thiabendazole; 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 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 40 V

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

PK$SPLASH: splash10-0059-1910000000-679a1a2e18fa97997809
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  43.300 74257.5 9
  55.400 94059.5 12
  64.900 524753.0 66
  66.900 14851.5 2
  69.200 29703.0 4
  72.700 44554.5 6
  79.200 54455.5 7
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  91.900 1381189.5 173
  92.700 34653.5 4
  104.200 108911.0 14
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  129.100 54455.5 7
  131.000 4603965.0 576
  134.100 79208.0 10
  142.000 79208.0 10
  142.800 435644.0 55
  151.300 19802.0 2
  157.400 89109.0 11
  158.100 267327.0 33
  161.400 14851.5 2
  168.300 39604.0 5
  169.100 39604.0 5
  170.400 108911.0 14
  174.400 202970.5 25
  175.100 7985156.5 999
  202.200 2668319.5 334
//