MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011825
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
//
system version 2.2.8-SNAPSHOT