ACCESSION: MSBNK-Keio_Univ-KO004240
RECORD_TITLE: Tioconazole; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-001i-0900000000-94a2a2533441e3179663
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  69.100 108911.0 45
  84.900 59406.0 25
  131.000 2400992.5 999
  158.700 14851.5 6
//