ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000107
RECORD_TITLE: N-ACETYL-VALYL-LEUCYL-ALANINE METHYLESTER; 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$NAME: N-ACETYL-VALYL-LEUCYL-ALANINE METHYLESTER
CH$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 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-000i-9200000000-812ce3afc52d4fbd2c4d
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  15 5.2 52
  27 2.7 27
  28 4.3 43
  29 0.27 3
  30 12.7 127
  39 1.2 12
  41 5 50
  42 0.34 3
  43 11.9 119
  44 16.4 164
  55 9.5 95
  56 0.36 4
  57 2.6 26
  58 3.8 38
  59 1.7 17
  60 0.15 2
  69 2.5 25
  70 5.1 51
  71 1.5 15
  72 3.63 36
  73 2.3 23
  83 1.3 13
  84 1.6 16
  85 0.11 1
  86 99.99 999
  87 6.7 67
  98 1.9 19
  99 0.12 1
  100 3.4 34
  102 2.1 21
  104 2.5 25
  113 0.15 2
  114 21 210
  115 6.1 61
  126 1.1 11
  141 0.15 2
  142 6.6 66
  158 2.7 27
  169 1.1 11
  183 0.2 2
  202 1.4 14
  227 6.3 63
  228 3 30
  243 0.15 2
  255 2.7 27
  301 3.2 32
  357 0.6 6
//