ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000105
RECORD_TITLE: N-ACETYL-VALYL-GLYCYL-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$NAME: N-ACETYL-VALYL-GLYCYL-ALANINE METHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₃N₃O₅
CH$EXACT_MASS: 301.16377
CH$SMILES: COC(=O)C([H])(C)NC(=O)CNC(=O)C([H])(NC(C)=O)C(C)C
CH$IUPAC: InChI=1S/C13H23N3O5/c1-7(2)11(16-9(4)17)12(19)14-6-10(18)15-8(3)13(20)21-5/h7-8,11H,6H2,1-5H3,(H,14,19)(H,15,18)(H,16,17)/t8-,11-/m0/s1
CH$LINK: INCHIKEY YJRCHSYSXSJNIJ-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$SPLASH: splash10-00dl-9200000000-df1041cd3e7b5e1e460e
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  15 12.1 121
  27 4.1 41
  28 10.6 106
  29 0.51 5
  30 27.4 274
  31 1.1 11
  39 2.2 22
  41 0.52 5
  42 5.6 56
  43 24 240
  44 32.5 325
  45 0.15 2
  54 1.1 11
  55 17.7 177
  56 9.1 91
  57 0.67 7
  58 7.3 73
  59 2.4 24
  60 4.8 48
  69 0.29 3
  70 4.4 44
  71 2.1 21
  72 99.99 999
  73 0.63 6
  83 2.7 27
  84 1.6 16
  85 4 40
  86 0.16 2
  98 1.7 17
  99 2.7 27
  100 7 70
  101 0.16 2
  102 2.2 22
  104 5.4 54
  113 8.7 87
  114 6.7 67
  115 24 240
  116 1.8 18
  127 2.7 27
  128 0.12 1
  142 12.7 127
  143 1.3 13
  145 2.5 25
  156 0.13 1
  161 2.3 23
  172 1.2 12
  173 3.4 34
  199 1.21 12
  200 1.5 15
  242 9.1 91
  243 1.4 14
  259 0.15 2
  301 1.1 11
  302 1.1 11
//