ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007600
RECORD_TITLE: N-ACETYLVALYLGLYCYLGLYCYLVALINE 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$NAME: N-ACETYLVALYLGLYCYLGLYCYLVALINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₃₀N₄O₆
CH$EXACT_MASS: 386.21653
CH$SMILES: COC(=O)C([H])(C(C)C)NC(=O)CNC(=O)CNC(=O)C([H])(NC(C)=O)C(C)C
CH$IUPAC: InChI=1S/C17H30N4O6/c1-9(2)14(20-11(5)22)16(25)19-7-12(23)18-8-13(24)21-15(10(3)4)17(26)27-6/h9-10,14-15H,7-8H2,1-6H3,(H,18,23)(H,19,25)(H,20,22)(H,21,24)/t14-,15-/m0/s1
CH$LINK: INCHIKEY RSXULDVSVHULPE-GJZGRUSLSA-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$SPLASH: splash10-071r-7984000000-2286a20450e7898d63b2
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
  15 4.43 44
  27 3.81 38
  28 6.15 62
  29 3.08 31
  30 10.09 101
  31 5.66 57
  32 8.61 86
  39 2.46 25
  40 2.58 26
  41 9.84 98
  42 9.72 97
  43 19.68 197
  44 4.8 48
  45 2.95 30
  53 1.84 18
  54 3.81 38
  55 5.29 53
  56 14.64 146
  57 7.5 75
  58 3.69 37
  60 9.35 94
  61 2.46 25
  66 1.6 16
  67 3.08 31
  68 6.15 62
  69 8.49 85
  70 8.49 85
  71 15.25 153
  72 49.2 492
  73 6.89 69
  74 2.46 25
  75 2.95 30
  80 2.46 25
  81 4.31 43
  82 6.4 64
  83 10.46 105
  84 8.61 86
  85 6.77 68
  86 3.08 31
  87 3.44 34
  88 21.4 214
  89 2.46 25
  94 2.58 26
  95 2.95 30
  96 4.43 44
  97 6.52 65
  98 11.07 111
  99 10.21 102
  100 6.03 60
  101 3.08 31
  102 1.84 18
  109 2.21 22
  110 3.08 31
  111 4.92 49
  112 3.57 36
  113 22.51 225
  114 99.99 999
  115 30.5 305
  116 4.92 49
  117 2.46 25
  122 1.84 18
  123 2.21 22
  124 2.46 25
  125 3.44 34
  126 3.44 34
  127 2.46 25
  128 2.71 27
  129 8 80
  130 3.69 37
  132 44.9 449
  133 3.94 39
  137 2.71 27
  138 4.8 48
  139 6.64 66
  140 1.97 20
  141 3.32 33
  142 36.16 362
  143 4.8 48
  150 2.34 23
  151 2.34 23
  153 3.08 31
  154 2.71 27
  155 2.58 26
  156 4.67 47
  157 3.08 31
  158 2.95 30
  170 3.08 31
  171 3.08 31
  172 12.3 123
  173 4.43 44
  178 2.46 25
  180 2.58 26
  185 3.2 32
  186 9.72 97
  187 2.46 25
  188 3.69 37
  189 6.15 62
  198 5.54 55
  199 33.83 338
  200 6.4 64
  203 3.69 37
  211 3.08 31
  212 4.06 41
  213 5.54 55
  214 4.06 41
  215 3.44 34
  225 2.46 25
  228 5.29 53
  229 37.52 375
  230 87.95 880
  231 12.79 128
  232 2.83 28
  237 2.46 25
  238 3.2 32
  240 4.18 42
  241 3.2 32
  242 2.58 26
  245 15.74 157
  246 4.92 49
  255 6.64 66
  256 68.89 689
  257 9.96 100
  258 2.21 22
  267 2.09 21
  270 1.97 20
  272 30.75 308
  273 52.4 524
  274 14.88 149
  275 3.08 31
  284 4.18 42
  285 1.84 18
  308 1.84 18
  309 3.08 31
  326 2.83 28
  327 47.85 479
  328 10.46 105
  329 2.46 25
  344 7.75 78
  345 1.84 18
  353 2.09 21
  354 5.54 55
  355 4.8 48
  356 1.84 18
  366 1.6 16
  368 8 80
  369 3.08 31
  386 70.23 702
  388 4.06 41
  389 17.22 172
//