ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010272
RECORD_TITLE: CIS-5-(6-(1,3-DIOXAN-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$NAME: CIS-5-(6-(1,3-DIOXAN-2-YL)HEXYL)-TRANS-4-FORMYL-2,REF.-3-DIPHENYLISOXAZOLIDINE
CH$NAME: (3S,4S,5R)-4-FORMYL-2,3-DIPHENYL-5-(6-(1,3-DI0XAN-2-YL)HEXYL)ISOXAZOLIDINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₃₃NO₄
CH$EXACT_MASS: 423.24096
CH$SMILES: c(c1C(N(c(c4)cccc4)2)([H])C(C([H])(CCCCCCC(O3)OCCC3)O2)([H])C=O)cccc1
CH$IUPAC: InChI=1S/C26H33NO4/c28-20-23-24(16-9-1-2-10-17-25-29-18-11-19-30-25)31-27(22-14-7-4-8-15-22)26(23)21-12-5-3-6-13-21/h3-8,12-15,20,23-26H,1-2,9-11,16-19H2/t23-,24-,26-/m1/s1
CH$LINK: INCHIKEY QJYJDNOFGWYKEM-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$SPLASH: splash10-00du-9400400000-e1f101f49c7ecf50d9af
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  42 8.92 89
  52 4.92 49
  59 7.96 80
  77 19.78 198
  87 99.99 999
  88 4.7 47
  91 65.52 655
  92 6.49 65
  93 6.89 69
  104 6.65 67
  105 10.92 109
  117 5.6 56
  180 12.71 127
  181 10.25 103
  182 20.14 201
  196 12.64 126
  197 12.12 121
  198 17.42 174
  199 4.92 49
  206 4.45 45
  224 11.72 117
  225 4.84 48
  423 89.33 893
  424 27.19 272
  425 4.84 48
//