ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011825
RECORD_TITLE: (E)-(3R)-(1'R,2'S,5'R)-8'-BETA-NAPHTHYLMENTHYL 3-BENZYLAMINO-5-PHENYL-4-PENTENOATE; 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$NAME: (E)-(3R)-(1'R,2'S,5'R)-8'-BETA-NAPHTHYLMENTHYL 3-BENZYLAMINO-5-PHENYL-4-PENTENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₈H₄₃NO₂
CH$EXACT_MASS: 545.32938
CH$SMILES: c(c5)c(c4cc5)ccc(c4)C(C(C1)([H])CC(OC(=O)CC([H])(C([H])=C(c(c3)cccc3)[H])NCc(c2)cccc2)([H])C([H])(C)C1)(C)C
CH$IUPAC: InChI=1S/C38H43NO2/c1-28-18-21-34(38(2,3)33-22-20-31-16-10-11-17-32(31)24-33)25-36(28)41-37(40)26-35(23-19-29-12-6-4-7-13-29)39-27-30-14-8-5-9-15-30/h4-17,19-20,22-24,28,34-36,39H,18,21,25-27H2,1-3H3/b23-19+/t28-,34+,35-,36+/m0/s1
CH$LINK: INCHIKEY LTBKHILYSUKMKP-XGDBSINPSA-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$SPLASH: splash10-0f6t-0000690000-500d40c56a7541138513
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  394 6.3 63
  406 4.8 48
  432 2.4 24
  438 7.4 74
  439 2.2 22
  440 11.3 113
  441 4.6 46
  454 71.8 718
  455 24.5 245
  456 3.4 34
  479 7.2 72
  494 6.3 63
  506 6.3 63
  518 2.9 29
  543 29.4 294
  544 12.5 125
  545 99.99 999
  546 39.9 399
  547 7.2 72
//