ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000111
RECORD_TITLE: N-ACETYL-GLYCYL-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$NAME: N-ACETYL-GLYCYL-PHENYLALANYL-ALANINE METHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₃N₃O₅
CH$EXACT_MASS: 349.16377
CH$SMILES: CC(=O)NCC(=O)NC([H])(Cc(c1)cccc1)C(=O)NC([H])(C)C(=O)OC
CH$IUPAC: InChI=1S/C17H23N3O5/c1-11(17(24)25-3)19-16(23)14(9-13-7-5-4-6-8-13)20-15(22)10-18-12(2)21/h4-8,11,14H,9-10H2,1-3H3,(H,18,21)(H,19,23)(H,20,22)/t11-,14+/m0/s1
CH$LINK: INCHIKEY RTYWHWDOFGCNND-SMDDNHRTSA-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$SPLASH: splash10-00e9-7910000000-8159f231a0349f4efa89
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  15 8 80
  27 2.1 21
  28 8.1 81
  29 0.19 2
  30 38 380
  31 2.7 27
  39 1.9 19
  41 0.27 3
  42 5 50
  43 21.7 217
  44 21.8 218
  45 0.17 2
  51 1.6 16
  55 2.3 23
  56 1.8 18
  57 0.24 2
  58 2.5 25
  59 3.2 32
  65 4.4 44
  70 0.48 5
  71 2.3 23
  72 18 180
  73 4.4 44
  77 0.51 5
  78 1.7 17
  85 1.1 11
  89 1.1 11
  90 0.1 1
  91 16.6 166
  92 4.4 44
  93 1.3 13
  99 0.71 7
  100 20 200
  101 1.6 16
  102 4.7 47
  103 0.75 8
  104 7.9 79
  105 1.8 18
  117 2.1 21
  118 0.4 4
  119 8.1 81
  120 99.99 999
  121 10.3 103
  127 0.36 4
  128 3.4 34
  131 16.1 161
  132 3.6 36
  133 0.19 2
  145 4.7 47
  146 1.1 11
  159 11.9 119
  160 0.1 1
  161 1.1 11
  174 16.4 164
  175 2.6 26
  189 0.11 1
  217 2 20
  218 1.7 17
  219 3.7 37
  220 0.22 2
  233 19.5 195
  234 4.5 45
  247 5 50
  290 0.1 1
  317 1.1 11
  318 1 10
  349 9.5 95
  350 2.4 24
//