ACCESSION: MSBNK-Keio_Univ-KO004237
RECORD_TITLE: Tioconazole; 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 T123

CH$NAME: Tioconazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₃Cl₃N₂OS
CH$EXACT_MASS: 385.98142
CH$SMILES: Clc(c3)cc(Cl)c(c3)C(OCc(c2)c(Cl)sc2)Cn(c1)cnc1
CH$IUPAC: InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2
CH$LINK: CAS 65899-73-2
CH$LINK: KEGG C08082
CH$LINK: NIKKAJI J3.525D
CH$LINK: PUBCHEM SID:10282
CH$LINK: INCHIKEY QXHHHPZILQDDPS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3046619

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$FOCUSED_ION: PRECURSOR_M/Z 387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0009000000-27b855fca59ed08acb85
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  85.100 69307.0 11
  130.700 257426.0 41
  131.900 49505.0 8
  142.300 44554.5 7
  151.100 128713.0 21
  168.500 24752.5 4
  207.100 19802.0 3
  208.200 19802.0 3
  256.200 64356.5 10
  284.000 24752.5 4
  387.300 6227729.0 999
//