ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007608
RECORD_TITLE: N-ACETYLVALYLGLYCYLALANINE 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$NAME: N-ACETYLVALYLGLYCYLALANINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₃N₃O₅
CH$EXACT_MASS: 301.16377
CH$SMILES: COC(=O)C([H])(C)NC(=O)CNC(=O)C([H])(NC(C)=O)C(C)C
CH$IUPAC: InChI=1S/C13H23N3O5/c1-7(2)11(16-9(4)17)12(19)14-6-10(18)15-8(3)13(20)21-5/h7-8,11H,6H2,1-5H3,(H,14,19)(H,15,18)(H,16,17)/t8-,11-/m0/s1
CH$LINK: INCHIKEY YJRCHSYSXSJNIJ-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$SPLASH: splash10-03di-1910000000-ae544bd684434c1d1c4f
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  44 8.07 81
  60 2.72 27
  72 33.07 331
  73 2.41 24
  100 4.11 41
  101 1.01 10
  104 3.41 34
  113 16.49 165
  114 99.99 999
  115 49.94 499
  116 4.04 40
  129 8.61 86
  130 8.61 86
  142 9.9 99
  143 1.13 11
  145 4.35 44
  156 1.01 10
  160 1.24 12
  161 4.38 44
  173 9.82 98
  174 1.32 13
  187 1.79 18
  199 19.44 194
  200 2.56 26
  242 23.9 239
  243 3.88 39
  259 4.27 43
  301 2.95 30
  302 3.69 37
//