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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011826

(E)-(3R)-(1'R,2'S,5'R)-8'-PHENYLMENTHYL 3-BENZYLAMINO-5-PHENYL-4-PENTENOATE; EI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011826
RECORD_TITLE: (E)-(3R)-(1'R,2'S,5'R)-8'-PHENYLMENTHYL 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$NAME: (E)-(3R)-(1'R,2'S,5'R)-8'-PHENYLMENTHYL 3-BENZYLAMINO-5-PHENYL-4-PENTENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C34H41NO2
CH$EXACT_MASS: 495.31373
CH$SMILES: c(c4)(cccc4)C([H])=C(C(NCc(c3)cccc3)([H])CC(OC([H])(C1)C([H])(C)CCC(C(c(c2)cccc2)(C)C)1[H])=O)[H]
CH$IUPAC: InChI=1S/C34H41NO2/c1-26-19-21-30(34(2,3)29-17-11-6-12-18-29)23-32(26)37-33(36)24-31(22-20-27-13-7-4-8-14-27)35-25-28-15-9-5-10-16-28/h4-18,20,22,26,30-32,35H,19,21,23-25H2,1-3H3/b22-20+/t26-,30+,31-,32+/m0/s1
CH$LINK: INCHIKEY IKGWRXZRUNRTEK-PJSYMAIFSA-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$SPLASH: splash10-0udj-0000900000-ebfe48d8ef5b448e3e2c
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  344 2.9 29
  404 99.99 999
  405 29.3 293
  406 3.8 38
  493 14.9 149
  494 6 60
  495 50.1 501
  496 17.8 178
  497 2.4 24
//

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