ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010275
RECORD_TITLE: CIS-5-(6-FORMYLHEXYL)-TRANS-4-(TRANS-3-HYDROXY-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$NAME: CIS-5-(6-FORMYLHEXYL)-TRANS-4-(TRANS-3-HYDROXY-1-OCTENYL)-2,REF.-3-DIPHENYLISOXAZOLIDINE
CH$NAME: (3S,4S,5R)-5-(6-FORMYLHEXYL)-4-(3-HYDROXY-1-OCTENYL)-2,3-DIPHENYLISOXAZOLIDINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₀H₄₁NO₃
CH$EXACT_MASS: 463.30864
CH$SMILES: C(CCCCCC(O2)([H])C(C(=C([H])C(CCCCC)O)[H])(C(N2c(c3)cccc3)([H])c(c1)cccc1)[H])C=O
CH$IUPAC: InChI=1S/C30H41NO3/c1-2-3-9-20-27(33)22-23-28-29(21-14-5-4-6-15-24-32)34-31(26-18-12-8-13-19-26)30(28)25-16-10-7-11-17-25/h7-8,10-13,16-19,22-24,27-30,33H,2-6,9,14-15,20-21H2,1H3/b23-22+/t27?,28-,29-,30-/m1/s1
CH$LINK: INCHIKEY KSJMGYIRHBDFIQ-DZIKBGJZSA-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$SPLASH: splash10-000t-4900200000-0ca3975ef29bc2e0e1d8
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  42 16.67 167
  44 17.8 178
  55 14.86 149
  69 9.89 99
  77 27.17 272
  81 9.61 96
  91 65.34 653
  104 13.88 139
  105 18.46 185
  180 30.89 309
  181 50.77 508
  182 48.47 485
  196 30.8 308
  197 39.91 399
  198 99.99 999
  199 14.83 148
  220 21.89 219
  463 56.35 564
  464 19.58 196
  465 17.46 175
//