ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000108
RECORD_TITLE: N-ACETYL-VALYL-PHENYLALANYL-ALANINE METHYLESTER; 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$NAME: N-ACETYL-VALYL-PHENYLALANYL-ALANINE METHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₉N₃O₅
CH$EXACT_MASS: 391.21072
CH$SMILES: COC(=O)C([H])(C)NC(=O)C([H])(Cc(c1)cccc1)NC(=O)C([H])(NC(C)=O)C(C)C
CH$IUPAC: InChI=1S/C20H29N3O5/c1-12(2)17(22-14(4)24)19(26)23-16(11-15-9-7-6-8-10-15)18(25)21-13(3)20(27)28-5/h6-10,12-13,16-17H,11H2,1-5H3,(H,21,25)(H,22,24)(H,23,26)/t13-,16+,17+/m0/s1
CH$LINK: INCHIKEY ZDXDAKFLQBLHBZ-IAOVAPTHSA-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$SPLASH: splash10-00dl-5910000000-ceaf83fcc7edcc07137e
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  15 7.7 77
  27 3.3 33
  28 8.7 87
  29 0.4 4
  30 6.9 69
  31 1.1 11
  39 2.3 23
  41 0.53 5
  42 4.2 42
  43 19.9 199
  44 19.6 196
  51 0.12 1
  54 1.1 11
  55 17 170
  56 5.9 59
  57 0.4 4
  58 6.5 65
  59 2.9 29
  60 2.7 27
  65 0.23 2
  69 2.5 25
  70 5.2 52
  71 2.6 26
  72 7.15 72
  73 4.3 43
  77 3.1 31
  78 1.4 14
  83 0.18 2
  91 1.3 13
  92 3.3 33
  93 1.2 12
  99 0.32 3
  100 4.5 45
  102 4.2 42
  103 5.7 57
  104 0.7 7
  105 1.6 16
  112 1.1 11
  114 39.3 393
  115 0.88 9
  117 1.3 13
  118 2.1 21
  119 7.2 72
  120 99.99 999
  121 10.2 102
  127 1.2 12
  128 3.5 35
  131 1.06 11
  132 2.3 23
  142 21.9 219
  143 2 20
  146 0.38 4
  147 1.2 12
  159 3.4 34
  174 11.7 117
  175 0.32 3
  189 1.2 12
  203 1.2 12
  217 2.3 23
  218 0.11 1
  229 1.2 12
  233 11.5 115
  234 10.2 102
  235 0.35 4
  247 1.2 12
  250 2.8 28
  251 1.6 16
  261 1.5 15
  262 0.18 2
  277 2.1 21
  288 1.3 13
  289 4.5 45
  290 0.12 1
  348 1 10
  360 1.3 13
  391 0.97 10
  392 3.2 32
  393 1 10
//