ACCESSION: MSBNK-Keio_Univ-KO004223
RECORD_TITLE: Propiconazole; 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 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 30 V

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

PK$SPLASH: splash10-0a4i-3911000000-8df46ac56aa3758f11fd
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  40.800 94059.5 9
  56.900 19802.0 2
  67.100 59406.0 6
  69.200 4044558.5 404
  69.800 356436.0 36
  72.900 19802.0 2
  83.200 34653.5 3
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  87.700 14851.5 1
  94.700 14851.5 1
  103.000 99010.0 10
  105.000 495050.0 49
  112.400 24752.5 2
  118.100 44554.5 4
  127.000 74257.5 7
  134.200 54455.5 5
  145.100 103960.5 10
  148.400 29703.0 3
  159.100 10004960.5 999
  162.100 94059.5 9
  163.300 118812.0 12
  169.400 34653.5 3
  173.100 247525.0 25
  180.200 54455.5 5
  187.100 1391090.5 139
  191.200 237624.0 24
  205.200 1500001.5 150
  220.400 39604.0 4
  224.100 74257.5 7
  256.100 49505.0 5
  259.200 425743.0 43
  342.400 2113863.5 211
//