ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011827
RECORD_TITLE: (E)-(3R)-(1'R,2'S,5'R)-8'-PHENYLMENTHYL 3-BENZYLAMINO-4-HEXENOATE; 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$NAME: (E)-(3R)-(1'R,2'S,5'R)-8'-PHENYLMENTHYL 3-BENZYLAMINO-4-HEXENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₉H₃₉NO₂
CH$EXACT_MASS: 433.29808
CH$SMILES: C(C2([H])C)CC(CC([H])2OC(CC(C([H])=C([H])C)([H])NCc(c3)cccc3)=O)([H])C(C)(C)c(c1)cccc1
CH$IUPAC: InChI=1S/C29H39NO2/c1-5-12-26(30-21-23-13-8-6-9-14-23)20-28(31)32-27-19-25(18-17-22(27)2)29(3,4)24-15-10-7-11-16-24/h5-16,22,25-27,30H,17-21H2,1-4H3/b12-5+/t22-,25+,26-,27+/m0/s1
CH$LINK: INCHIKEY XEILNWYPBDWZCX-FLZPVYCQSA-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$SPLASH: splash10-0006-0009400000-feed1066bf7dc2cc2aa6
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  317 4.3 43
  342 99.99 999
  343 24 240
  344 1.3 13
  431 7.8 78
  432 3.6 36
  433 41.8 418
  434 11.5 115
//