ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007607
RECORD_TITLE: N-ACETYLGLYCYLMETHIONYLGLYCINE ETHYL 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$NAME: N-ACETYLGLYCYLMETHIONYLGLYCINE ETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₃N₃O₅S
CH$EXACT_MASS: 333.13584
CH$SMILES: CCOC(=O)CNC(=O)C(CCSC)NC(=O)CNC(C)=O
CH$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-/m0/s1
CH$LINK: INCHIKEY HHRQOICKOIKRLM-JTQLQIEISA-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 15 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0pb9-2970000000-49a7ad4e8089ee7eb1f1
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  42 1.5 15
  43 2.1 21
  44 1.7 17
  55 0.19 2
  56 11 110
  57 3.9 39
  61 5.1 51
  67 0.17 2
  69 2 20
  70 3.1 31
  71 3.1 31
  72 0.38 4
  73 3.8 38
  81 1.8 18
  82 2.3 23
  83 0.19 2
  84 1.5 15
  85 2.5 25
  96 2.2 22
  97 0.3 3
  98 2.7 27
  99 7.4 74
  100 4.3 43
  104 99.99 999
  105 7.3 73
  106 3.2 32
  111 1.9 19
  112 0.15 2
  113 2.8 28
  114 6.5 65
  115 1.9 19
  116 0.15 2
  125 1.9 19
  127 2.2 22
  131 2.5 25
  138 0.3 3
  139 1.6 16
  143 6.1 61
  149 2.4 24
  156 1.38 14
  157 2.7 27
  158 3 30
  159 3.5 35
  160 0.78 8
  161 6.8 68
  167 2.3 23
  169 7 70
  170 0.15 2
  171 4 40
  173 1.8 18
  183 1.8 18
  187 0.24 2
  202 2.4 24
  203 2.4 24
  204 1.8 18
  213 0.33 3
  217 1.8 18
  219 2.1 21
  224 10.2 102
  230 0.6 6
  231 6 60
  232 1.6 16
  240 4.5 45
  254 0.21 2
  259 99.8 998
  260 16.9 169
  261 4 40
  272 0.48 5
  288 3.4 34
  319 2.4 24
  333 2.5 25
//