ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000113
RECORD_TITLE: N-ACETYL-GLYCYL-METHIONYL-GLYCINE ETHYLESTER; 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$NAME: N-ACETYL-GLYCYL-METHIONYL-GLYCINE ETHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₃N₃O₅S
CH$EXACT_MASS: 333.13584
CH$SMILES: CCOC(=O)CNC(=O)C([H])(CCSC)NC(=O)CNC(C)=O
CH$IUPAC: InChI=1S/C13H23N3O5S/c1-4-21-12(19)8-15-13(20)10(5-6-22-3)16-11(18)7-14-9(2)17/h10H,4-8H2,1-3H3,(H,14,17)(H,15,20)(H,16,18)/t10-/m1/s1
CH$LINK: INCHIKEY HHRQOICKOIKRLM-SNVBAGLBSA-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$SPLASH: splash10-0ue9-9710000000-368e3799f2da4e1f6994
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  15 4 40
  26 1.2 12
  27 6.7 67
  28 0.95 10
  29 11.2 112
  30 62.6 626
  31 3.2 32
  39 0.32 3
  40 1.3 13
  41 8.6 86
  42 5.1 51
  43 2.17 22
  44 3.8 38
  45 2.8 28
  46 1.5 15
  47 0.32 3
  48 1.8 18
  55 6.9 69
  56 39.4 394
  57 1.01 10
  58 3 30
  59 1.7 17
  60 1.8 18
  61 2.9 29
  62 1.9 19
  63 2.2 22
  67 2.3 23
  68 0.27 3
  69 3.4 34
  70 2.9 29
  71 3.6 36
  72 1.42 14
  73 7.7 77
  74 4.4 44
  75 3.6 36
  76 0.23 2
  77 1.1 11
  79 1.1 11
  81 2.1 21
  82 0.18 2
  83 3.5 35
  84 2.8 28
  85 4.9 49
  86 0.27 3
  87 2.4 24
  88 3.6 36
  90 1.7 17
  91 0.12 1
  96 2 20
  97 2.4 24
  98 3.4 34
  99 0.56 6
  100 12.7 127
  101 1.7 17
  102 3.2 32
  103 0.14 1
  104 99.99 999
  105 7.3 73
  106 2.8 28
  109 0.12 1
  110 1.2 12
  111 1.7 17
  112 2.9 29
  113 0.34 3
  114 13.3 133
  115 2.7 27
  116 2 20
  117 0.11 1
  125 1.2 12
  127 2.3 23
  128 1.7 17
  130 0.17 2
  131 1.5 15
  138 1.6 16
  139 1.7 17
  141 0.12 1
  143 2.9 29
  149 1.4 14
  156 8 80
  157 0.22 2
  158 3.6 36
  159 3.4 34
  160 5.2 52
  162 0.54 5
  169 6.4 64
  170 1 10
  171 1 10
  173 0.32 3
  185 1.3 13
  186 1.5 15
  187 2.2 22
  189 0.12 1
  202 1.9 19
  203 1.8 18
  213 1.7 17
  217 0.14 1
  219 1.3 13
  224 3.6 36
  230 2.6 26
  231 0.49 5
  232 1.2 12
  241 2 20
  254 1.4 14
  259 5.18 52
  260 8.6 86
  261 1.9 19
  272 2.3 23
  288 0.33 3
  289 1 10
  319 1.2 12
  333 5.1 51
  334 1.4 14
//