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MassBank Record: WA000075

Simeconazole; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: WA000075
RECORD_TITLE: Simeconazole; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Simeconazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H20FN3OSi
CH$EXACT_MASS: 293.13597
CH$SMILES: Fc(c2)ccc(c2)C(O)(Cn(c1)ncn1)C[Si](C)(C)C
CH$IUPAC: InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3
CH$LINK: CAS 149508-90-7
CH$LINK: INCHIKEY YABFPHSQTSFWQB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8057980

AC$INSTRUMENT: QuattroPremier XE, Waters
AC$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$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 294.19
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-00di-9200000000-dc6b8fe66750aa802868
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  70 999 999
  73 227 227
  75 43 43
  77 8 8
  91 12 12
  115 67 67
  129 16 16
  133 12 12
  135 259 259
  142 16 16
  153 12 12
  209 12 12
//

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