ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007611
RECORD_TITLE: N-ACETYLGLYCYLALANYLALANYLGLYCINE 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$NAME: N-ACETYLGLYCYLALANYLALANYLGLYCINE METHYL ESTER
CH$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 15 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-01ox-8980000000-67f4a1a1e92df5d33add
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  15 1.48 15
  28 2.01 20
  30 3.63 36
  31 1.33 13
  32 1.83 18
  41 2.1 21
  42 1.8 18
  43 4.52 45
  44 85.2 852
  45 3.4 34
  55 1.15 12
  56 1.57 16
  57 2.22 22
  58 1.03 10
  59 1.45 15
  60 1.03 10
  70 1.51 15
  71 1.77 18
  72 3.57 36
  73 4.31 43
  74 1.18 12
  84 1.54 15
  85 1.95 20
  86 1.92 19
  87 1 10
  90 4.11 41
  96 1.06 11
  98 1.45 15
  99 3.07 31
  100 6.74 67
  101 1.18 12
  111 1.77 18
  113 1.51 15
  115 1.3 13
  116 1.8 18
  117 1.3 13
  127 1.92 19
  141 1.77 18
  142 1.48 15
  143 15.51 155
  144 28.15 282
  145 6.56 66
  169 1.77 18
  170 1.18 12
  171 59.17 592
  172 5.88 59
  173 1.21 12
  185 1.03 10
  187 1.48 15
  188 1.62 16
  196 1.03 10
  213 1.03 10
  214 99.99 999
  215 22.63 226
  216 4.02 40
  242 5.47 55
  243 1.27 13
  256 1.33 13
  258 3.1 31
  299 2.22 22
  312 1 10
  330 6.14 61
  331 1.15 12
//