ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000301
RECORD_TITLE: N-ACETYL-ALANYL-ALANYL-ALANINE 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$NAME: N-ACETYL-ALANYL-ALANYL-ALANINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₁N₃O₅
CH$EXACT_MASS: 287.14812
CH$SMILES: COC(=O)C([H])(C)NC(=O)C([H])(C)NC(=O)C([H])(C)NC(C)=O
CH$IUPAC: InChI=1S/C12H21N3O5/c1-6(13-9(4)16)10(17)14-7(2)11(18)15-8(3)12(19)20-5/h6-8H,1-5H3,(H,13,16)(H,14,17)(H,15,18)/t6-,7-,8+/m1/s1
CH$LINK: INCHIKEY FKSWBCPVKXRWMC-PRJMDXOYSA-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$SPLASH: splash10-0006-9100000000-52ffe69b2a7b54c596dc
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  15 4.4 44
  27 1.7 17
  28 9.8 98
  30 0.22 2
  32 2 20
  41 1.2 12
  42 5.6 56
  43 0.79 8
  44 99.99 999
  45 3.6 36
  55 1.9 19
  56 0.18 2
  59 1.5 15
  70 4 40
  71 2.6 26
  72 0.34 3
  86 16.3 163
  87 11.2 112
  99 3.4 34
  102 0.16 2
  104 2 20
  113 1.3 13
  114 11.4 114
  141 0.34 3
  157 9.1 91
  158 8.5 85
  159 3.2 32
  185 0.44 4
  201 2.6 26
  228 1.6 16
//