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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010740

CAPTAN; EI-B; MS

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

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010740
RECORD_TITLE: CAPTAN; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

CH$NAME: CAPTAN
CH$NAME: N-(TRICHLOROMETHYLTHIO)CYCLOHEX-4-ENE-1,2-DICARBOXIMIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H8Cl3NO2S
CH$EXACT_MASS: 298.93413
CH$SMILES: O=C(C21)N(C(=O)C(CC=CC2)1)SC(Cl)(Cl)Cl
CH$IUPAC: InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2
CH$LINK: INCHIKEY LDVVMCZRFWMZSG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9020243

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-004i-7910000000-f439be3827e18f710559
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  67 1.71 17
  70 1.54 15
  72 1.46 15
  76 1.36 14
  77 6.36 64
  78 17.75 178
  79 99.99 999
  80 30.04 300
  81 3.37 34
  95 1.38 14
  105 7.04 70
  106 10.2 102
  107 26.67 267
  108 2.84 28
  111 2.67 27
  114 4.76 48
  116 3.11 31
  117 24.29 243
  119 21.72 217
  121 7.5 75
  122 1.86 19
  123 1.35 14
  130 1.64 16
  132 1.17 12
  134 5.99 60
  136 1.3 13
  148 5.1 51
  149 49.67 497
  150 5.47 55
  151 6.13 61
  154 1.46 15
  156 4.07 41
  158 2.6 26
  180 1.15 12
  182 5.95 60
  236 3.26 33
  238 2.19 22
  263 5.36 54
  264 12.2 122
  265 4.93 49
  266 8.51 85
  267 1.81 18
  268 1.64 16
  299 1.75 18
  301 1.86 19
  303 0.61 6
//

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