ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007603
RECORD_TITLE: N-ACETYLVALYLPHENYLALANYLALANINE METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: N-ACETYLVALYLPHENYLALANYLALANINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₉N₃O₅
CH$EXACT_MASS: 391.21072
CH$SMILES: COC(=O)C([H])(C)NC(=O)C([H])(Cc(c1)cccc1)NC(=O)C([H])(NC(C)=O)C(C)C
CH$IUPAC: InChI=1S/C20H29N3O5/c1-12(2)17(22-14(4)24)19(26)23-16(11-15-9-7-6-8-10-15)18(25)21-13(3)20(27)28-5/h6-10,12-13,16-17H,11H2,1-5H3,(H,21,25)(H,22,24)(H,23,26)/t13-,16+,17+/m0/s1
CH$LINK: INCHIKEY ZDXDAKFLQBLHBZ-IAOVAPTHSA-N

AC$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 15 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-00e9-0952000000-b7cc3e66a7391100e9d8
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  72 3.75 38
  102 1.19 12
  104 3.09 31
  114 18.69 187
  115 7.87 79
  119 3.78 38
  120 99.99 999
  121 10.68 107
  131 2.82 28
  142 30.66 307
  143 2.43 24
  146 3.64 36
  159 5.16 52
  174 18.02 180
  175 2.54 25
  203 1.38 14
  232 1.49 15
  233 36.37 364
  234 29.53 295
  235 7.84 78
  236 1.19 12
  250 10.68 107
  251 2.68 27
  260 1.6 16
  261 4.64 46
  262 4.25 43
  277 3.28 33
  288 3.73 37
  289 8.89 89
  290 1.82 18
  332 1.24 12
  347 4.09 41
  348 2.4 24
  359 2.73 27
  360 1.99 20
  391 29.01 290
  392 9.55 96
  393 1.93 19
//