ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000104
RECORD_TITLE: N-ACETYL-VALYL-ALANYL-GLYCINE 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$NAME: N-ACETYL-VALYL-ALANYL-GLYCINE METHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₃N₃O₅
CH$EXACT_MASS: 301.16377
CH$SMILES: COC(=O)CNC(=O)C([H])(C)NC(=O)C([H])(NC(C)=O)C(C)C
CH$IUPAC: InChI=1S/C13H23N3O5/c1-7(2)11(16-9(4)17)13(20)15-8(3)12(19)14-6-10(18)21-5/h7-8,11H,6H2,1-5H3,(H,14,19)(H,15,20)(H,16,17)/t8-,11-/m0/s1
CH$LINK: INCHIKEY LISVXPDUUDDSQY-KWQFWETISA-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$SPLASH: splash10-0006-9400000000-448db66fca56f7db57e2
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  15 9.7 97
  27 5.1 51
  28 12.6 126
  29 0.53 5
  30 17.8 178
  31 1.2 12
  39 2.5 25
  41 0.58 6
  42 6 60
  43 25.2 252
  44 99.99 999
  45 0.39 4
  53 1 10
  54 1.3 13
  55 18.3 183
  56 0.98 10
  57 6.2 62
  58 6.6 66
  59 1.8 18
  60 0.38 4
  69 2.8 28
  70 6.3 63
  71 3.3 33
  72 9.08 91
  73 6.3 63
  74 1.2 12
  83 1.8 18
  84 0.14 1
  85 1.3 13
  88 3.4 34
  90 3.9 39
  98 0.13 1
  99 4.8 48
  100 7.6 76
  112 1.5 15
  113 0.26 3
  114 56.5 565
  115 19.4 194
  116 2.2 22
  126 0.11 1
  127 3.5 35
  142 24.3 243
  143 2.6 26
  145 0.35 4
  161 1.4 14
  170 1.2 12
  171 2.3 23
  185 1.57 16
  186 5.3 53
  187 1.8 18
  199 2.3 23
  214 0.4 4
  270 1.2 12
  301 1.8 18
  302 1.3 13
//