ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010271
RECORD_TITLE: CIS-5-(6-(1,3-DITHIAN-2-YL)HEXYL)-TRANS-4-FORMYL-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$NAME: CIS-5-(6-(1,3-DITHIAN-2-YL)HEXYL)-TRANS-4-FORMYL-2,REF.-3-DIPHENYLISOXAZOLIDINE
CH$NAME: (3S,4S,5R)-4-FORMYL-2,3-DIPHENYL-5-(6-(1,3-DITHIAN-2-YL)HEXYL)ISOXAZOLIDINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₃₃NO₂S₂
CH$EXACT_MASS: 455.19527
CH$SMILES: c(c1C(N(c(c4)cccc4)2)([H])C(C([H])(CCCCCCC(S3)SCCC3)O2)([H])C=O)cccc1
CH$IUPAC: InChI=1S/C26H33NO2S2/c28-20-23-24(16-9-1-2-10-17-25-30-18-11-19-31-25)29-27(22-14-7-4-8-15-22)26(23)21-12-5-3-6-13-21/h3-8,12-15,20,23-26H,1-2,9-11,16-19H2/t23-,24-,26-/m1/s1
CH$LINK: INCHIKEY XOMYPXJYUMGVJZ-DGWZTRNLSA-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$SPLASH: splash10-0frx-9700400000-0da95771fdbd56ee8955
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  18 19.06 191
  39 14.84 148
  41 35.82 358
  45 15.15 152
  51 20.73 207
  55 14.91 149
  73 13.56 136
  74 12.21 122
  76 49.96 500
  77 11.79 118
  91 89.67 897
  93 16.14 161
  104 12.1 121
  105 13.84 138
  106 13.62 136
  119 88.94 889
  180 29.94 299
  181 28.79 288
  182 24.37 244
  196 13.37 134
  197 13.69 137
  198 16.11 161
  454 99.99 999
  455 29.34 293
  456 14.11 141
//