ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007601
RECORD_TITLE: N-ACETYLVALYLALANYLGLYCINE 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$NAME: N-ACETYLVALYLALANYLGLYCINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₃N₃O₅
CH$EXACT_MASS: 301.16377
CH$SMILES: COC(=O)CNC(=O)C([H])(C)NC(=O)C([H])(NC(C)=O)C(C)C
CH$IUPAC: InChI=1S/C13H23N3O5/c1-7(2)11(16-9(4)17)13(20)15-8(3)12(19)14-6-10(18)21-5/h7-8,11H,6H2,1-5H3,(H,14,19)(H,15,20)(H,16,17)/t8-,11-/m0/s1
CH$LINK: INCHIKEY LISVXPDUUDDSQY-KWQFWETISA-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$SPLASH: splash10-029i-1900000000-9d9e42f372dfbb0831b9
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  45 3.67 37
  60 3 30
  71 1.03 10
  72 25.9 259
  73 1.66 17
  83 1.03 10
  90 1.03 10
  98 1.08 11
  99 0.99 10
  100 6.45 65
  113 4.3 43
  114 75.51 755
  115 51.58 516
  116 4.57 46
  127 3.09 31
  145 6.54 65
  160 1.97 20
  161 2.02 20
  170 1.7 17
  171 1.43 14
  185 56.39 564
  186 19.94 199
  187 4.21 42
  199 2.87 29
  213 1.3 13
  214 5.2 52
  270 2.55 26
  301 4.61 46
  302 3.58 36
//