ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010277
RECORD_TITLE: CIS-5-(6-(1,3-DITHIAN-2-YL)HEXYL)-TRANS-4-(TRANS-3-OXO-1-OCTENYL)-2,REF.-3-DIPHENYLISOXAZOLIDINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KANEMASA S, INST. OF ADVANCED MATERIAL STUDY KYUSHU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: CIS-5-(6-(1,3-DITHIAN-2-YL)HEXYL)-TRANS-4-(TRANS-3-OXO-1-OCTENYL)-2,REF.-3-DIPHENYLISOXAZOLIDINE
CH$NAME: (3S,4S,5R)-5-(6-(1,3-DITHIAN-2-YL)HEXYL)-4-(3-OXO-1-OCTENYL)-2,3-DIPHENYLISOXAZOLIDINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₃H₄₅NO₂S₂
CH$EXACT_MASS: 551.28917
CH$SMILES: C(C(C([H])=C(C([H])(C([H])2c(c4)cccc4)C([H])(ON2c(c3)cccc3)CCCCCCC(S1)SCCC1)[H])=O)CCCC
CH$IUPAC: InChI=1S/C33H45NO2S2/c1-2-3-8-20-29(35)23-24-30-31(21-13-4-5-14-22-32-37-25-15-26-38-32)36-34(28-18-11-7-12-19-28)33(30)27-16-9-6-10-17-27/h6-7,9-12,16-19,23-24,30-33H,2-5,8,13-15,20-22,25-26H2,1H3/b24-23+/t30-,31-,33-/m1/s1
CH$LINK: INCHIKEY FVKVVZZFEJOXKD-KAPGZKBJSA-N

AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-000x-7900010000-7e46b4c1572feed3d130
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  40 14.51 145
  42 31.54 315
  44 29.57 296
  51 25.48 255
  55 19.45 195
  67 13.35 134
  69 12.51 125
  71 14.46 145
  77 68.51 685
  91 99.99 999
  99 19.27 193
  104 15.69 157
  105 22.43 224
  119 77.47 775
  151 17.55 176
  180 74.29 743
  181 83.66 837
  182 25.71 257
  196 21.29 213
  197 31.98 320
  198 44.82 448
  354 17.33 173
  551 34.79 348
  552 12.49 125
//