ACCESSION: MSBNK-Keio_Univ-KO009276
RECORD_TITLE: Thiabendazole; LC-ESI-IT; MS2; m/z: 202; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 202
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0ufr-0960000000-5883b4d0eb99d9d44922
PK$ANNOTATION: m/z struct. num formula mass
  175.0 1 1 C9H7N2S 175.03299
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  59.2 7.50 5
  67.1 4.31 3
  68.0 1.37 1
  71.2 2.87 2
  72.2 1.38 1
  74.2 4.19 3
  89.1 4.94 3
  90.0 3.87 2
  95.2 6.82 4
  97.0 6.31 4
  98.0 2.87 2
  102.1 20.69 13
  107.0 0.81 1
  109.0 5.63 3
  110.1 7.63 5
  112.2 23.68 15
  115.2 11.12 7
  117.2 1.31 1
  118.2 7.81 5
  119.1 3.62 2
  121.1 6.87 4
  125.1 6.81 4
  126.2 1.06 1
  129.1 31.81 19
  131.1 32.74 20
  132.1 1.63 1
  133.1 14.93 9
  142.0 3.19 2
  143.1 14.75 9
  143.9 32.87 20
  145.1 8.87 5
  146.2 16.62 10
  147.1 9.69 6
  151.0 2.13 1
  153.1 2.69 2
  155.2 3.31 2
  156.0 5.06 3
  157.1 5.44 3
  158.0 40.93 25
  159.0 18.50 11
  160.2 12.12 7
  161.1 85.62 52
  162.1 0.88 1
  163.1 5.57 3
  169.0 10.19 6
  170.1 23.69 15
  173.1 0.75 1
  174.1 14.62 9
  175.0 1630.01 999
  176.1 146.24 90
  177.0 33.94 21
  179.0 9.75 6
  184.2 12.56 8
  185.1 47.25 29
  187.2 27.25 17
  202.1 6.94 4
  203.1 1505.40 923
  204.0 229.29 141
  220.0 0.69 1
  240.2 3.19 2
//