ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007609
RECORD_TITLE: N-ACETYLVALYLLEUCYLGLYCINE 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$NAME: N-ACETYLVALYLLEUCYLGLYCINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₉N₃O₅
CH$EXACT_MASS: 343.21072
CH$SMILES: COC(=O)CNC(=O)C([H])(CC(C)C)NC(=O)C([H])(NC(C)=O)C(C)C
CH$IUPAC: InChI=1S/C16H29N3O5/c1-9(2)7-12(15(22)17-8-13(21)24-6)19-16(23)14(10(3)4)18-11(5)20/h9-10,12,14H,7-8H2,1-6H3,(H,17,22)(H,18,20)(H,19,23)/t12-,14-/m0/s1
CH$LINK: INCHIKEY KGIAKTQRGZGRTM-JSGCOSHPSA-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$SPLASH: splash10-000i-9220000000-a39397688c49a793f850
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  43 1.45 15
  72 3.35 34
  86 99.99 999
  87 6.94 69
  90 1.22 12
  100 1.52 15
  113 1.09 11
  114 12.48 125
  115 9.58 96
  142 5.23 52
  144 1.54 15
  185 1.04 10
  187 2.08 21
  227 16.71 167
  228 4.1 41
  229 2.45 25
  255 1.67 17
  287 8.03 80
  288 1.3 13
  312 1.3 13
  344 0.94 9
//