ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001567
RECORD_TITLE: N-ACETYL-GLYCYL-ALANYL-ALANYL-GLYCINE 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$NAME: N-ACETYL-GLYCYL-ALANYL-ALANYL-GLYCINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₂N₄O₆
CH$EXACT_MASS: 330.15393
CH$SMILES: COC(=O)CNC(=O)C([H])(C)NC(=O)C([H])(C)NC(=O)CNC(C)=O
CH$IUPAC: InChI=1S/C13H22N4O6/c1-7(12(21)15-6-11(20)23-4)17-13(22)8(2)16-10(19)5-14-9(3)18/h7-8H,5-6H2,1-4H3,(H,14,18)(H,15,21)(H,16,19)(H,17,22)/t7-,8+/m0/s1
CH$LINK: INCHIKEY QXDJNCUBXZBMIK-JGVFFNPUSA-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$SPLASH: splash10-0006-9310000000-c2e688162c0e6018d43f
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  14 2.39 24
  15 11.83 118
  26 5.56 56
  27 6.21 62
  28 18.27 183
  29 4.41 44
  30 66.08 661
  31 3.69 37
  38 1.01 10
  39 1.86 19
  41 6.34 63
  42 11.54 115
  43 30.39 304
  44 99.99 999
  45 9.67 97
  54 1.9 19
  55 11.6 116
  56 8.79 88
  58 2.55 26
  59 2.09 21
  60 2.25 23
  67 1.11 11
  69 2.48 25
  70 7.97 80
  71 5.42 54
  72 21.05 211
  73 8.59 86
  74 1.27 13
  81 1.08 11
  83 1.8 18
  84 1.67 17
  85 7.03 70
  86 2.03 20
  87 1.14 11
  88 3.37 34
  89 1.08 11
  90 9.61 96
  91 1.21 12
  97 1.31 13
  98 1.41 14
  99 8.01 80
  100 21.8 218
  101 2.97 30
  111 1.01 10
  113 2.78 28
  114 1.44 14
  115 1.63 16
  116 1.8 18
  117 1.31 13
  120 1.11 11
  127 5.69 57
  128 1.31 13
  129 1.54 15
  141 4.64 46
  142 2.03 20
  143 14.77 148
  144 16.14 161
  145 7.35 74
  149 1.31 13
  155 1.47 15
  169 1.6 16
  171 49.02 490
  172 5.23 52
  187 1.31 13
  214 57.81 578
  215 11.47 115
  216 1.96 20
  242 5.69 57
  258 1.44 14
  299 2.16 22
  330 3.69 37
  331 1.08 11
//