ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011835
RECORD_TITLE: (E.E)-(1'R,2'S,5'R)-8'-BETA-NAPHTHYLMENTHYL-5-PHENYL-2,4-PENTADIENOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YOSHINORI Y, FAC. SCIENCE, TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: (E.E)-(1'R,2'S,5'R)-8'-BETA-NAPHTHYLMENTHYL-5-PHENYL-2,4-PENTADIENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₁H₃₄O₂
CH$EXACT_MASS: 438.25588
CH$SMILES: c(c4)ccc(c4)C([H])=C([H])C(=C(C(=O)OC(C1([H])C)(CC(C(c(c3)ccc(c32)cccc2)(C)C)([H])CC1)[H])[H])[H]
CH$IUPAC: InChI=1S/C31H34O2/c1-23-17-19-28(31(2,3)27-20-18-25-14-8-9-15-26(25)21-27)22-29(23)33-30(32)16-10-7-13-24-11-5-4-6-12-24/h4-16,18,20-21,23,28-29H,17,19,22H2,1-3H3/b13-7+,16-10+/t23-,28+,29+/m0/s1
CH$LINK: INCHIKEY FIESORXJLGGJDF-ATBGVQLCSA-N

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-014i-1900000000-8bf8e6c840869f092c82
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  17 3.5 35
  18 11.8 118
  28 2.4 24
  41 4.7 47
  44 1.2 12
  55 1.2 12
  77 1.2 12
  81 1.2 12
  95 2.4 24
  115 1.2 12
  127 2.4 24
  128 8.2 82
  129 10.6 106
  130 1.2 12
  141 12.9 129
  142 1.2 12
  152 1.2 12
  153 2.4 24
  154 2.4 24
  155 3.5 35
  157 10.6 106
  158 1.2 12
  165 1.2 12
  167 1.2 12
  168 20 200
  169 99.99 999
  170 16.5 165
  171 1.2 12
  174 1.9 19
  175 1.2 12
  249 1.9 19
  264 5.2 52
  265 1.4 14
  269 6.1 61
  270 1.6 16
  438 10.8 108
  439 3.7 37
//