ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000298
RECORD_TITLE: N-ACETYL-ALANYL-ALANYL-GLYCINE 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$NAME: N-ACETYL-ALANYL-ALANYL-GLYCINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₉N₃O₅
CH$EXACT_MASS: 273.13247
CH$SMILES: COC(=O)CNC(=O)C([H])(C)NC(=O)C([H])(C)NC(C)=O
CH$IUPAC: InChI=1S/C11H19N3O5/c1-6(10(17)12-5-9(16)19-4)14-11(18)7(2)13-8(3)15/h6-7H,5H2,1-4H3,(H,12,17)(H,13,15)(H,14,18)/t6-,7+/m0/s1
CH$LINK: INCHIKEY AOOOWAGCBQNBPR-NKWVEPMBSA-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$SPLASH: splash10-0006-9100000000-ac0324a862706b670bb6
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  15 4 40
  27 1.7 17
  28 12 120
  29 0.11 1
  30 7 70
  32 2 20
  41 1.3 13
  42 0.5 5
  43 10.7 107
  44 99.99 999
  45 3.2 32
  55 0.19 2
  56 4 40
  57 1.3 13
  70 2.7 27
  71 0.19 2
  72 4.4 44
  85 1.2 12
  86 18.7 187
  87 1.44 14
  88 2.1 21
  90 2.4 24
  99 2.9 29
  113 0.12 1
  114 10.6 106
  127 1.9 19
  145 3 30
  157 1.21 12
  158 4.9 49
  185 3.2 32
  187 1.8 18
  273 1 10
//