ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007604
RECORD_TITLE: N-ACETYLGLYCYLPHENYLALANYLGLYCINE 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$NAME: N-ACETYLGLYCYLPHENYLALANYLGLYCINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₁N₃O₅
CH$EXACT_MASS: 335.14812
CH$SMILES: COC(=O)CNC(=O)C(NC(=O)CNC(C)=O)Cc(c1)cccc1
CH$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-/m0/s1
CH$LINK: INCHIKEY ZTAIDJDGBMPCMR-ZDUSSCGKSA-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 15 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-014i-0691000000-f288c77ee923de144fda
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  57 1.1 11
  72 2.7 27
  73 1.1 11
  90 0.18 2
  91 1 10
  100 21 210
  101 1.5 15
  104 0.13 1
  114 1.2 12
  117 5.2 52
  119 2.8 28
  120 9.1 91
  121 8.5 85
  131 7.2 72
  132 1 10
  145 1.63 16
  146 39.3 393
  147 4.1 41
  160 3.1 31
  161 0.11 1
  186 1.2 12
  187 3 30
  202 1.5 15
  203 0.16 2
  204 1.5 15
  218 23 230
  219 99.99 999
  220 2.19 22
  221 3 30
  226 1.4 14
  236 1.8 18
  244 0.1 1
  246 5.4 54
  247 4.9 49
  263 1.6 16
  304 0.2 2
  317 1.3 13
  335 13.5 135
  336 3.2 32
//