ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003080
RECORD_TITLE: CAPTODIAMINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: CAPTODIAMINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₉NS₂
CH$EXACT_MASS: 359.17414
CH$SMILES: CCCCSc(c2)ccc(c2)C(SCCN(C)C)c(c1)cccc1
CH$IUPAC: InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3
CH$LINK: INCHIKEY IZLPZXSZLLELBJ-UHFFFAOYSA-N

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a4i-9110000000-8df1b919e0909028a2fc
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  41 1.9 19
  42 3.4 34
  43 0.9 9
  44 0.29 3
  45 3.9 39
  56 1.9 19
  57 1.9 19
  58 99.99 999
  59 3.9 39
  71 1.9 19
  72 1.9 19
  73 0.74 7
  74 0.9 9
  104 0.9 9
  152 1.4 14
  153 0.09 1
  163 0.4 4
  164 0.9 9
  165 11.4 114
  166 0.79 8
  167 3.4 34
  168 0.9 9
  197 1.9 19
  198 0.14 1
  199 4.4 44
  200 0.9 9
  255 9.9 99
  256 0.29 3
  257 0.9 9
  286 1.4 14
  287 0.9 9
  359 0.89 9
  360 3.4 34
  361 1.4 14
//