ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007605
RECORD_TITLE: N-ACETYLALANYLPHENYLALANYLALANINE 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$NAME: N-ACETYLALANYLPHENYLALANYLALANINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₅N₃O₅
CH$EXACT_MASS: 363.17942
CH$SMILES: COC(=O)C([H])(C)NC(=O)C([H])(Cc(c1)cccc1)NC(=O)C([H])(C)NC(C)=O
CH$IUPAC: InChI=1S/C18H25N3O5/c1-11(19-13(3)22)16(23)21-15(10-14-8-6-5-7-9-14)17(24)20-12(2)18(25)26-4/h5-9,11-12,15H,10H2,1-4H3,(H,19,22)(H,20,24)(H,21,23)/t11-,12-,15+/m0/s1
CH$LINK: INCHIKEY VYQSQZHRINOMNA-SLEUVZQESA-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$SPLASH: splash10-00di-0931000000-67702f2776ea72629983
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  44 3.5 35
  86 7.4 74
  87 5.3 53
  102 0.12 1
  104 2.9 29
  114 21.9 219
  115 1.5 15
  119 0.29 3
  120 99.99 999
  121 8.4 84
  131 0.63 6
  146 3.3 33
  147 1 10
  174 20.6 206
  175 0.39 4
  217 1.7 17
  232 2.8 28
  233 42.6 426
  234 2.37 24
  235 5.4 54
  250 2.5 25
  260 2.7 27
  261 0.75 8
  262 1.2 12
  277 3 30
  304 1.1 11
  319 0.12 1
  331 2.2 22
  332 1 10
  363 10.6 106
  364 4.8 48
//