ACCESSION: MSBNK-Keio_Univ-KO009265
RECORD_TITLE: Tioconazole; LC-ESI-IT; MS2; m/z: 387; [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 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$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$FOCUSED_ION: PRECURSOR_M/Z 387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-001i-0900000000-fa59d0317db7f93d6c2a
PK$ANNOTATION: m/z struct. num formula mass
  131.0 1 1 C5H4ClS 130.97222
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  113.0 1033.12 1
  126.9 128.87 1
  131.0 2695368.48 999
  132.0 2971.01 1
  134.0 1756.26 1
  136.9 141.66 1
  142.9 520.29 1
  147.4 111.17 1
  148.1 91.88 1
  159.0 20192.95 7
  170.9 145.97 1
  174.1 234.92 1
  175.9 330.93 1
  183.9 143.24 1
  187.0 1346.01 1
  198.1 276.66 1
  199.0 239642.56 89
  203.0 2048.75 1
  205.1 199.11 1
  209.1 255.34 1
  211.0 688.25 1
  218.0 12101.48 4
  219.1 420.12 1
  222.1 138.17 1
  230.1 462.45 1
  239.1 1261.36 1
  242.9 71.29 1
  244.0 708.93 1
  251.0 794.73 1
  253.0 3413.30 1
  254.0 2599.05 1
  255.0 9020.23 3
  259.1 177.45 1
  282.9 142.16 1
  289.0 15634.00 6
  297.2 597.79 1
  319.0 623.27 1
  327.3 369.22 1
  333.6 577.45 1
  368.0 457.90 1
  382.1 133.40 1
  385.4 743.88 1
  387.0 19614.27 7
  390.9 346.82 1
  395.1 168.72 1
  406.6 356.70 1
  407.9 390.55 1
  409.1 475.54 1
//