ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000109
RECORD_TITLE: N-ACETYL-GLYCYL-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$NAME: N-ACETYL-GLYCYL-PHENYLALANYL-GLYCINE METHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₁N₃O₅
CH$EXACT_MASS: 335.14812
CH$SMILES: COC(=O)CNC(=O)C([H])(NC(=O)CNC(C)=O)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C16H21N3O5/c1-11(20)17-9-14(21)19-13(8-12-6-4-3-5-7-12)16(23)18-10-15(22)24-2/h3-7,13H,8-10H2,1-2H3,(H,17,20)(H,18,23)(H,19,21)/t13-/m1/s1
CH$LINK: INCHIKEY ZTAIDJDGBMPCMR-CYBMUJFWSA-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$SPLASH: splash10-00di-6920000000-b559091fb0443ab4d6d2
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  27 1.4 14
  28 7.6 76
  29 2.9 29
  30 6.37 64
  31 4.1 41
  39 2.4 24
  41 3.4 34
  42 2.45 25
  43 24.5 245
  44 5.4 54
  45 2.7 27
  51 0.22 2
  55 3.2 32
  56 7.2 72
  57 3.2 32
  58 1.3 13
  59 1.6 16
  63 1.1 11
  65 5.3 53
  69 0.15 2
  71 1.7 17
  72 23.3 233
  73 5.3 53
  77 0.48 5
  78 2 20
  85 5.7 57
  86 1.5 15
  88 0.41 4
  89 1.5 15
  90 4 40
  91 20.6 206
  92 0.54 5
  93 1.7 17
  100 30.7 307
  101 1.7 17
  102 0.14 1
  103 9.4 94
  104 4.2 42
  105 1.5 15
  113 0.42 4
  114 1.5 15
  117 4 40
  118 3.9 39
  119 0.83 8
  120 99.99 999
  121 9.5 95
  128 4.1 41
  130 0.15 2
  131 8 80
  132 4.3 43
  133 1.6 16
  145 1.27 13
  146 18.1 181
  147 2.2 22
  149 1.1 11
  160 0.27 3
  161 1 10
  175 1.3 13
  186 1.1 11
  187 0.14 1
  203 1.7 17
  218 10.3 103
  219 29.9 299
  220 0.78 8
  221 1.1 11
  246 1.4 14
  247 3.9 39
  304 0.13 1
  335 5.5 55
  336 1.4 14
//