MassBank Record: KO004222

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Propiconazole; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO004222
RECORD_TITLE: Propiconazole; 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 T108

CH$NAME: Tilt (TM)
CH$NAME: Propiconazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H17Cl2N3O2
CH$EXACT_MASS: 341.06977999999998019120539538562297821044921875
CH$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$LINK: COMPTOX DTXSID8024280
CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N
CH$LINK: KEGG C11121
CH$LINK: NIKKAJI J18.426H
CH$LINK: PUBCHEM SID:13303

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

PK$SPLASH: splash10-0006-0109000000-fc1afd944f9a38f0b94b
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  69.000 297030.0 10
  87.300 54455.5 2
  102.600 14851.5 1
  104.900 128713.0 4
  112.100 24752.5 1
  118.400 79208.0 3
  127.300 74257.5 2
  140.000 99010.0 3
  145.100 54455.5 2
  149.100 29703.0 1
  155.000 19802.0 1
  159.100 1717823.5 57
  163.200 618812.5 21
  173.000 34653.5 1
  180.200 539604.5 18
  187.000 148515.0 5
  190.300 89109.0 3
  205.100 1306932.0 44
  215.100 74257.5 2
  221.100 64356.5 2
  223.400 19802.0 1
  225.200 133663.5 4
  234.900 24752.5 1
  246.600 14851.5 1
  249.500 9901.0 1
  259.100 49505.0 2
  265.900 24752.5 1
  273.400 391089.5 13
  283.500 64356.5 2
  325.400 19802.0 1
  342.400 29915871.5 999
//