ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002588
RECORD_TITLE: N-ACETYL-ALANYL-VALYL-LEUCYL-ALANINE 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$NAME: N-ACETYL-ALANYL-VALYL-LEUCYL-ALANINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₃₆N₄O₆
CH$EXACT_MASS: 428.26348
CH$SMILES: COC(=O)C([H])(C)NC(=O)C([H])(CC(C)C)NC(=O)C([H])(C(C)C)NC(=O)C([H])(C)NC(C)=O
CH$IUPAC: InChI=1S/C20H36N4O6/c1-10(2)9-15(18(27)22-13(6)20(29)30-8)23-19(28)16(11(3)4)24-17(26)12(5)21-14(7)25/h10-13,15-16H,9H2,1-8H3,(H,21,25)(H,22,27)(H,23,28)(H,24,26)/t12-,13-,15-,16+/m0/s1
CH$LINK: INCHIKEY IJDVBFIHILPVAM-DARAHFNDSA-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$SPLASH: splash10-0076-9210000000-591c64cd7070bbbc0865
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
  14 2.89 29
  15 9.89 99
  25 1.04 10
  26 3.39 34
  27 12.02 120
  28 6.55 66
  29 9.85 99
  30 9.62 96
  31 3.16 32
  37 1.58 16
  38 3.12 31
  39 12.87 129
  40 4.7 47
  41 26.7 267
  42 13.64 136
  43 26.74 267
  44 63.72 637
  45 2.98 30
  50 1.9 19
  51 3.16 32
  52 1.99 20
  53 3.03 30
  54 4.34 43
  55 18.29 183
  56 8.9 89
  57 15.31 153
  58 2.48 25
  59 2.89 29
  60 1.13 11
  65 2.48 25
  66 1.17 12
  67 2.3 23
  68 2.98 30
  69 9.94 99
  70 10.16 102
  71 11.61 116
  72 99.99 999
  73 5.87 59
  74 1.4 14
  76 1.13 11
  77 3.25 33
  78 4.34 43
  79 3.34 33
  80 2.08 21
  81 3.43 34
  82 3.52 35
  83 6.32 63
  84 4.74 47
  85 6.78 68
  86 60.52 605
  87 6.69 67
  91 7.74 77
  92 1.13 11
  93 1.45 15
  94 1.17 12
  95 3.21 32
  96 2.89 29
  97 5.47 55
  98 4.65 47
  99 3.61 36
  100 2.39 24
  101 1.4 14
  102 3.34 33
  103 3.34 33
  104 4.97 50
  105 17.44 174
  106 2.44 24
  107 1.58 16
  109 2.08 21
  110 1.54 15
  111 2.67 27
  112 4.52 45
  113 2.67 27
  114 6.78 68
  115 3.84 38
  116 1.63 16
  117 4.97 50
  118 6.46 65
  119 1.99 20
  123 1.9 19
  125 1.81 18
  126 1.45 15
  127 3.93 39
  128 2.48 25
  131 3.03 30
  135 1.08 11
  137 1.13 11
  139 1.13 11
  140 1.22 12
  141 3.61 36
  142 1.67 17
  143 2.21 22
  144 1.31 13
  145 1.54 15
  150 1.58 16
  152 2.08 21
  154 1.17 12
  155 1.54 15
  156 1.45 15
  157 1.31 13
  158 3.43 34
  159 1.76 18
  165 1.4 14
  167 4.43 44
  171 1.04 10
  173 1.08 11
  179 1.08 11
  181 1.45 15
  182 1.45 15
  183 2.71 27
  184 1.26 13
  185 6.96 70
  186 4.88 49
  187 1.58 16
  189 1.08 11
  195 1.08 11
  197 2.35 24
  201 1.49 15
  211 3.75 38
  212 1.22 12
  213 28.41 284
  214 4.02 40
  215 1.81 18
  219 2.03 20
  221 1.13 11
  223 1.72 17
  237 1.67 17
  239 1.13 11
  257 1.04 10
  267 1.31 13
  279 2.26 23
  282 1.31 13
  297 1.22 12
  298 19.38 194
  299 6.19 62
  300 1.94 19
  326 2.48 25
  342 1.04 10
  372 4.07 41
  397 1.31 13
  428 0.44 4
//