ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000300
RECORD_TITLE: N-ACETYL-GLYCYL-ALANYL-ALANINE 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$NAME: N-ACETYL-GLYCYL-ALANYL-ALANINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₉N₃O₅
CH$EXACT_MASS: 273.13247
CH$SMILES: COC(=O)C([H])(C)NC(=O)C([H])(C)NC(=O)CNC(C)=O
CH$IUPAC: InChI=1S/C11H19N3O5/c1-6(13-9(16)5-12-8(3)15)10(17)14-7(2)11(18)19-4/h6-7H,5H2,1-4H3,(H,12,15)(H,13,16)(H,14,17)/t6-,7+/m1/s1
CH$LINK: INCHIKEY VLAFVIQYTNYXEZ-RQJHMYQMSA-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$SPLASH: splash10-0006-9100000000-e3fc2a97fe6112f1edf4
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  15 5.4 54
  27 1.6 16
  28 7.7 77
  29 0.11 1
  30 22.3 223
  31 1.6 16
  32 2 20
  41 0.11 1
  42 4.3 43
  43 11 110
  44 99.99 999
  45 0.39 4
  55 1.4 14
  56 1.7 17
  57 3.7 37
  59 0.14 1
  60 1.2 12
  70 3.9 39
  71 1 10
  72 0.94 9
  73 4.6 46
  85 2.8 28
  99 1.2 12
  100 0.9 9
  101 1 10
  102 1.7 17
  104 1.6 16
  113 0.14 1
  141 4.5 45
  143 9 90
  144 13 130
  145 0.11 1
  171 4.4 44
  201 1.4 14
  214 2.8 28
//