ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007602
RECORD_TITLE: N-ACETYLVALYLLEUCYLALANINE 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$NAME: N-ACETYLVALYLLEUCYLALANINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₃₁N₃O₅
CH$EXACT_MASS: 357.22637
CH$SMILES: COC(=O)C([H])(C)NC(=O)C([H])(CC(C)C)NC(=O)C([H])(NC(C)=O)C(C)C
CH$IUPAC: InChI=1S/C17H31N3O5/c1-9(2)8-13(15(22)18-11(5)17(24)25-7)20-16(23)14(10(3)4)19-12(6)21/h9-11,13-14H,8H2,1-7H3,(H,18,22)(H,19,21)(H,20,23)/t11-,13-,14-/m0/s1
CH$LINK: INCHIKEY BIVNJYGJTYZEIL-UBHSHLNASA-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$SPLASH: splash10-000i-9220000000-0804d1ce9aee59181b7f
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  42 2.95 30
  86 99.99 999
  87 6.97 70
  100 1.48 15
  104 1.66 17
  114 9.7 97
  115 6.18 62
  142 5.35 54
  158 2.12 21
  169 1.15 12
  202 2.03 20
  227 12.55 126
  228 6.23 62
  229 1.02 10
  243 2.58 26
  255 3.32 33
  301 6.73 67
  302 1.48 15
  357 1.15 12
//