ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000119
RECORD_TITLE: N-ACETYL-GLYCYL-VALYL-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$NAME: N-ACETYL-GLYCYL-VALYL-ALANINE METHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₃N₃O₅
CH$EXACT_MASS: 301.16377
CH$SMILES: COC(=O)C([H])(C)NC(=O)C([H])(C(C)C)NC(=O)CNC(C)=O
CH$IUPAC: InChI=1S/C13H23N3O5/c1-7(2)11(16-10(18)6-14-9(4)17)12(19)15-8(3)13(20)21-5/h7-8,11H,6H2,1-5H3,(H,14,17)(H,15,19)(H,16,18)/t8-,11+/m0/s1
CH$LINK: INCHIKEY ODXCZVQCPDKJQW-GZMMTYOYSA-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$SPLASH: splash10-00di-9100000000-5cbfba79cd99fee7281e
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  27 1.6 16
  28 3.1 31
  29 1.6 16
  30 1.91 19
  31 1.3 13
  41 2.4 24
  42 2.1 21
  43 0.86 9
  44 11.9 119
  45 1.2 12
  55 6.9 69
  56 0.3 3
  57 1.7 17
  58 1.3 13
  59 1.3 13
  69 0.21 2
  70 2.6 26
  71 2.1 21
  72 99.99 999
  73 0.71 7
  83 1.4 14
  85 1.4 14
  98 1.4 14
  99 0.15 2
  100 7.2 72
  102 1.3 13
  104 2.3 23
  113 0.12 1
  159 1.1 11
  169 2.6 26
  171 9.3 93
  172 0.54 5
  200 3.3 33
//