ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011820
RECORD_TITLE: (E)-(2R,3S)-2-((1'S)-1'-TERT-BUTYLDIMETHYLSILOXYETHYL)-3-(N-BENZYL-TERT-BUTYLOXYCARBONYLAMINO)-5-PHENYL-4-PENTENOIC ACID; 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$NAME: (E)-(2R,3S)-2-((1'S)-1'-TERT-BUTYLDIMETHYLSILOXYETHYL)-3-(N-BENZYL-TERT-BUTYLOXYCARBONYLAMINO)-5-PHENYL-4-PENTENOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₁H₄₅NO₅Si
CH$EXACT_MASS: 539.30670
CH$SMILES: c(c1C([H])=C(C(N(C(OC(C)(C)C)=O)Cc(c2)cccc2)([H])C(C(O)=O)([H])C([H])(C)O[Si](C(C)(C)C)(C)C)[H])cccc1
CH$IUPAC: InChI=1S/C31H45NO5Si/c1-23(37-38(8,9)31(5,6)7)27(28(33)34)26(21-20-24-16-12-10-13-17-24)32(29(35)36-30(2,3)4)22-25-18-14-11-15-19-25/h10-21,23,26-27H,22H2,1-9H3,(H,33,34)/b21-20+/t23-,26+,27-/m0/s1
CH$LINK: INCHIKEY LTJSMDXCNXCLDG-SBVGNNLPSA-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$SPLASH: splash10-003r-0002910000-65393c86ba28140a9f7a
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  344 1.6 16
  348 20.6 206
  349 5.4 54
  350 1.7 17
  351 11.7 117
  352 3.4 34
  374 3.4 34
  381 1.7 17
  382 25.7 257
  383 7.6 76
  384 3.6 36
  389 2.6 26
  394 3.2 32
  408 2.4 24
  424 2 20
  425 2.4 24
  426 64.3 643
  427 20.2 202
  428 7.5 75
  429 1.7 17
  433 4.6 46
  439 2.6 26
  440 1.9 19
  465 2.2 22
  466 8 80
  467 3.1 31
  468 3.2 32
  482 3.8 38
  483 99.99 999
  484 37 370
  485 10.6 106
  486 2.3 23
  494 1.9 19
  539 24.4 244
  540 10.7 107
  541 4.3 43
//