ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000110
RECORD_TITLE: N-ACETYL-ALANYL-PHENYLALANYL-GLYCINE 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$NAME: N-ACETYL-ALANYL-PHENYLALANYL-GLYCINE METHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₃N₃O₅
CH$EXACT_MASS: 349.16377
CH$SMILES: COC(=O)CNC(=O)C([H])(Cc(c1)cccc1)NC(=O)C([H])(C)NC(C)=O
CH$IUPAC: InChI=1S/C17H23N3O5/c1-11(19-12(2)21)16(23)20-14(9-13-7-5-4-6-8-13)17(24)18-10-15(22)25-3/h4-8,11,14H,9-10H2,1-3H3,(H,18,24)(H,19,21)(H,20,23)/t11-,14-/m1/s1
CH$LINK: INCHIKEY YJHFROAAFUSFCE-BXUZGUMPSA-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$SPLASH: splash10-006x-9610000000-cb3179bef4e76d5ab994
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  15 5 50
  27 2.9 29
  28 7 70
  29 0.38 4
  30 10.7 107
  31 1.3 13
  39 2.5 25
  41 0.32 3
  42 7.2 72
  43 22.2 222
  44 96.5 965
  45 0.42 4
  51 2.5 25
  55 3.9 39
  56 6.9 69
  57 0.43 4
  58 1.2 12
  59 3.1 31
  60 1.2 12
  63 0.13 1
  65 3.9 39
  68 1.3 13
  69 2.7 27
  70 0.26 3
  71 1.9 19
  72 4.9 49
  74 1.8 18
  77 0.46 5
  78 3.3 33
  83 2.1 21
  84 1.5 15
  85 0.31 3
  86 35.9 359
  87 14.9 149
  88 4.3 43
  89 0.23 2
  90 4.6 46
  91 16.6 166
  92 4.7 47
  93 0.19 2
  97 1.3 13
  99 1.3 13
  102 1.8 18
  103 0.77 8
  104 4.7 47
  105 3.5 35
  112 1.4 14
  113 0.37 4
  114 29.7 297
  115 3.7 37
  116 1.1 11
  117 0.27 3
  118 4.2 42
  119 7.2 72
  120 99.99 999
  121 1.07 11
  128 4.2 42
  130 1.6 16
  131 16.9 169
  132 0.42 4
  145 5.3 53
  146 13.4 134
  147 3.4 34
  149 0.13 1
  159 1 10
  160 3.2 32
  175 3.2 32
  187 0.2 2
  189 1 10
  203 2.3 23
  218 7.6 76
  219 1.9 19
  220 11.2 112
  221 3.4 34
  232 1.1 11
  233 0.41 4
  234 1.5 15
  236 2.8 28
  260 1.9 19
  261 0.59 6
  262 1 10
  263 2.5 25
  305 3.4 34
  306 0.13 1
  318 2.5 25
  349 6.3 63
  350 2.3 23
//