ACCESSION: MSBNK-Keio_Univ-KO004128
RECORD_TITLE: Thiabendazole; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0udi-0090000000-6ec36e16db37eb084c0b
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  39.000 24752.5 1
  57.000 148515.0 3
  69.000 84158.5 2
  71.300 356436.0 8
  73.200 707921.5 16
  79.900 29703.0 1
  83.200 89109.0 2
  84.900 84158.5 2
  86.200 19802.0 1
  92.900 39604.0 1
  94.900 19802.0 1
  97.000 113861.5 3
  100.700 19802.0 1
  104.200 49505.0 1
  105.100 34653.5 1
  106.200 19802.0 1
  107.000 113861.5 3
  108.800 89109.0 2
  111.300 113861.5 3
  116.600 49505.0 1
  120.800 49505.0 1
  122.900 29703.0 1
  125.000 64356.5 1
  128.800 34653.5 1
  131.100 123762.5 3
  139.300 89109.0 2
  142.800 34653.5 1
  149.300 99010.0 2
  157.300 103960.5 2
  157.500 39604.0 1
  167.100 212871.5 5
  170.200 94059.5 2
  174.200 64356.5 1
  174.900 633664.0 14
  185.300 435644.0 10
  202.200 44955490.5 999
//