MassBank Record: MSBNK-Waters-WA000107

Triticonazole; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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ACCESSION: MSBNK-Waters-WA000107
RECORD_TITLE: Triticonazole; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

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CH$NAME: Triticonazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₀ClN₃O
CH$EXACT_MASS: 317.12949
CH$SMILES: Clc(c3)ccc(c3)C=C(C1)C(O)(Cn(c2)ncn2)C(C)(C)C1
CH$IUPAC: InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+
CH$LINK: CAS 131983-72-7
CH$LINK: INCHIKEY PPDBOQMNKNNODG-NTEUORMPSA-N

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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 40 V

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MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 318.1
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

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PK$SPLASH: splash10-00di-9100000000-5a026a042b0adbf49065
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59 27 27
  70 999 999
  77 8 8
  125 102 102
  126 8 8
  128 12 12
  129 8 8
  140 16 16
  149 8 8
  153 8 8
  156 12 12
  162 12 12
  175 12 12
//