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MassBank Record: KO004129

Thiabendazole; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO004129
RECORD_TITLE: Thiabendazole; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0udi-0490000000-80b3519b526efe662007
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  42.800 74257.5 4
  55.200 89109.0 4
  57.100 94059.5 5
  68.900 163366.5 8
  70.900 143564.5 7
  73.100 292079.5 14
  74.000 19802.0 1
  80.800 94059.5 5
  83.300 99010.0 5
  84.400 34653.5 2
  85.300 29703.0 1
  87.000 29703.0 1
  91.700 84158.5 4
  94.900 24752.5 1
  97.200 89109.0 4
  99.100 39604.0 2
  99.400 14851.5 1
  106.900 79208.0 4
  109.500 34653.5 2
  111.100 54455.5 3
  121.300 14851.5 1
  123.100 24752.5 1
  129.200 19802.0 1
  131.100 613862.0 30
  139.400 19802.0 1
  142.900 133663.5 7
  148.800 29703.0 1
  156.300 19802.0 1
  157.000 94059.5 5
  158.100 222772.5 11
  170.100 207921.0 10
  174.100 64356.5 3
  175.100 9435653.0 462
  186.900 14851.5 1
  200.700 29703.0 1
  202.200 20410911.5 999
//

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