ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000114
RECORD_TITLE: N-ACETYL-ALANYL-LEUCYL-ALANINE METHYLESTER; 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$NAME: N-ACETYL-ALANYL-LEUCYL-ALANINE METHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₇N₃O₅
CH$EXACT_MASS: 329.19507
CH$SMILES: COC(=O)C([H])(C)NC(=O)C([H])(CC(C)C)NC(=O)C([H])(C)NC(C)=O
CH$IUPAC: InChI=1S/C15H27N3O5/c1-8(2)7-12(14(21)17-10(4)15(22)23-6)18-13(20)9(3)16-11(5)19/h8-10,12H,7H2,1-6H3,(H,16,19)(H,17,21)(H,18,20)/t9-,10-,12+/m0/s1
CH$LINK: INCHIKEY AUAGMYCQABLHDY-JBLDHEPKSA-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$SPLASH: splash10-000i-9000000000-1adbc70553247967d91b
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  15 2.2 22
  27 1.6 16
  28 2.2 22
  29 0.1 1
  30 7.6 76
  41 2.9 29
  42 3.2 32
  43 0.8 8
  44 48 480
  45 1.6 16
  55 3.5 35
  56 0.13 1
  57 1 10
  59 1.3 13
  69 1.5 15
  70 0.41 4
  72 2.5 25
  84 1.3 13
  86 99.99 999
  87 1.18 12
  98 1.6 16
  99 1.1 11
  102 1.3 13
  104 0.22 2
  126 1.1 11
  141 1.6 16
  158 3.5 35
  183 0.29 3
  199 4.5 45
  200 2.2 22
  201 1.6 16
  227 0.32 3
  243 2.2 22
  273 1 10
  329 0.5 5
//