ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000106
RECORD_TITLE: N-ACETYL-VALYL-LEUCYL-GLYCINE 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$NAME: N-ACETYL-VALYL-LEUCYL-GLYCINE METHYLESTER
CH$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 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-000i-9100000000-d8abfed2af933339f07a
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  15 3.7 37
  27 3 30
  28 4.7 47
  29 0.31 3
  30 18 180
  39 1.3 13
  41 5.9 59
  42 0.21 2
  43 12.7 127
  44 8.3 83
  55 10.1 101
  56 0.37 4
  57 2.2 22
  58 2.9 29
  60 2.3 23
  69 0.21 2
  70 3.7 37
  71 1.6 16
  72 43 430
  73 0.25 3
  83 1.3 13
  84 2.1 21
  85 1.4 14
  86 99.99 999
  87 6.5 65
  88 2.3 23
  90 2.4 24
  100 0.37 4
  112 1.2 12
  113 1.3 13
  114 24.3 243
  115 0.84 8
  141 1.5 15
  144 2.7 27
  169 1.2 12
  187 0.17 2
  227 8.5 85
  228 1.9 19
  229 1.2 12
  255 0.16 2
  287 2.4 24
  343 0.4 4
//