ACCESSION: MSBNK-Keio_Univ-KO004224
RECORD_TITLE: Propiconazole; LC-ESI-QQ; MS2; CE:40 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 T108

CH$NAME: Tilt (TM)
CH$NAME: Propiconazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₇Cl₂N₃O₂
CH$EXACT_MASS: 341.06978
CH$SMILES: CCCC(C3)OC(O3)(Cn(c2)ncn2)c(c1)c(Cl)cc(Cl)c1
CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
CH$LINK: CAS 60207-90-1
CH$LINK: KEGG C11121
CH$LINK: NIKKAJI J18.426H
CH$LINK: PUBCHEM SID:13303
CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8024280

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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 342
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-4900000000-efd689169a40c6d0bfb5
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  40.900 787129.5 73
  54.800 19802.0 2
  66.900 123762.5 11
  69.300 5405946.0 498
  69.800 316832.0 29
  82.900 34653.5 3
  85.200 54455.5 5
  87.300 39604.0 4
  95.000 9901.0 1
  101.000 24752.5 2
  105.000 475248.0 44
  127.300 54455.5 5
  147.400 44554.5 4
  159.100 10841595.0 999
  163.000 44554.5 4
  173.300 445545.0 41
  185.300 14851.5 1
  187.100 554456.0 51
  191.100 391089.5 36
  213.900 14851.5 1
  220.000 19802.0 2
  256.100 29703.0 3
  342.100 29703.0 3
//