ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010274
RECORD_TITLE: CIS-5-(6-CARBOXYHEXYL)-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$NAME: CIS-5-(6-CARBOXYHEXYL)-TRANS-4-(CIS-1-OCTENYL)-2,REF.-3-DIPHENYLISOXAZOLIDINE
CH$NAME: (3S,4S,5R)-5-(6-CARBOXYHEXYL)-4-(1-OCTENYL)-2,3-DIPHENYLISOXAZOLIDINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₀H₄₁NO₃
CH$EXACT_MASS: 463.30864
CH$SMILES: [H]C(=C([H])C(C(CCCCCCC(O)=O)([H])1)([H])C([H])(c(c3)cccc3)N(c(c2)cccc2)O1)CCCCCC
CH$IUPAC: InChI=1S/C30H41NO3/c1-2-3-4-5-6-15-22-27-28(23-16-7-8-17-24-29(32)33)34-31(26-20-13-10-14-21-26)30(27)25-18-11-9-12-19-25/h9-15,18-22,27-28,30H,2-8,16-17,23-24H2,1H3,(H,32,33)/b22-15+/t27-,28-,30-/m1/s1
CH$LINK: INCHIKEY CKZNDROPOMCHCT-ZFSJSHRRSA-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$SPLASH: splash10-000t-4900100000-667ec74f60b9f3f50578
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  41 10.73 107
  43 8.22 82
  51 5.27 53
  55 10.37 104
  67 9.51 95
  69 7.08 71
  77 25.57 256
  78 4.59 46
  81 6.77 68
  83 4.22 42
  91 57.7 577
  92 5.9 59
  95 4.48 45
  104 11.69 117
  105 12.47 125
  115 4.09 41
  128 4.34 43
  129 4.36 44
  168 4.94 49
  169 4.3 43
  180 29.17 292
  181 42.28 423
  182 29.06 291
  196 15.21 152
  197 21.62 216
  198 99.99 999
  199 14.99 150
  234 5.72 57
  447 3.98 40
  463 33.77 338
  464 13.45 135
//