ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010278
RECORD_TITLE: CIS-5-(6-(1,3-DIOXAN-2-YL)HEXYL)-TRANS-4-(CIS-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$NAME: CIS-5-(6-(1,3-DIOXAN-2-YL)HEXYL)-TRANS-4-(CIS-1-OCTENYL)-2,REF.-3-DIPHENYLISOXAZOLIDINE
CH$NAME: (3S,4S,5R)-5-(6-(1,3-DIOXAN-2-YL)HEXYL)-4-(1-OCTENYL)-2,3-DIPHENYLISOXAZOLIDINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₃H₄₇NO₃
CH$EXACT_MASS: 505.35559
CH$SMILES: CCCCCCC([H])=C(C(C(CCCCCCC(O4)OCCC4)([H])1)([H])C(c(c3)cccc3)(N(c(c2)cccc2)O1)[H])[H]
CH$IUPAC: InChI=1S/C33H47NO3/c1-2-3-4-5-6-15-23-30-31(24-16-7-8-17-25-32-35-26-18-27-36-32)37-34(29-21-13-10-14-22-29)33(30)28-19-11-9-12-20-28/h9-15,19-23,30-33H,2-8,16-18,24-27H2,1H3/b23-15-/t30-,31-,33-/m1/s1
CH$LINK: INCHIKEY FCZBKAKLHSGZKG-DLHQYOMKSA-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$SPLASH: splash10-000t-4900010000-d982609c1c03787a14ca
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  40 12.41 124
  42 9.78 98
  55 15.7 157
  57 9.27 93
  59 10.93 109
  67 13.78 138
  69 11.18 112
  77 29.93 299
  81 10.55 106
  87 52.5 525
  91 52.46 525
  92 10.61 106
  95 15.2 152
  104 21.37 214
  105 25.02 250
  129 8.17 82
  143 8.35 84
  168 9.34 93
  169 8.6 86
  180 45.85 459
  181 63.28 633
  182 48.39 484
  196 32.6 326
  197 48.96 490
  198 82.62 826
  199 57.9 579
  220 11.9 119
  306 9.14 91
  505 99.99 999
//