ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000117
RECORD_TITLE: N-ACETYL-GLYCYL-VALYL-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$NAME: N-ACETYL-GLYCYL-VALYL-GLYCINE METHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₁N₃O₅
CH$EXACT_MASS: 287.14812
CH$SMILES: COC(=O)CNC(=O)C([H])(C(C)C)NC(=O)CNC(C)=O
CH$IUPAC: InChI=1S/C12H21N3O5/c1-7(2)11(12(19)14-6-10(18)20-4)15-9(17)5-13-8(3)16/h7,11H,5-6H2,1-4H3,(H,13,16)(H,14,19)(H,15,17)/t11-/m1/s1
CH$LINK: INCHIKEY XAHIQDXYCYBQRT-LLVKDONJSA-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$SPLASH: splash10-00di-9000000000-6b54a061019a97ae30ca
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  15 4.1 41
  27 2 20
  28 6.4 64
  29 0.3 3
  30 42.2 422
  31 2.2 22
  39 1.6 16
  41 0.38 4
  43 16.7 167
  44 2.7 27
  45 2 20
  55 1 10
  56 6.6 66
  57 2.2 22
  58 1.3 13
  59 0.14 1
  69 3.1 31
  70 2.7 27
  72 99.99 999
  73 0.88 9
  82 1.1 11
  83 1.8 18
  84 1.2 12
  85 0.26 3
  88 2.6 26
  90 3.5 35
  98 2.8 28
  100 0.82 8
  113 1.4 14
  114 1.1 11
  127 1.6 16
  145 0.13 1
  155 2.3 23
  171 8.3 83
  172 1.9 19
  199 0.28 3
  215 1 10
//