ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000115
RECORD_TITLE: N-ACETYL-ALANYL-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$NAME: N-ACETYL-ALANYL-LEUCYL-GLYCINE METHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₅N₃O₅
CH$EXACT_MASS: 315.17942
CH$SMILES: COC(=O)CNC(=O)C([H])(CC(C)C)NC(=O)C([H])(C)NC(C)=O
CH$IUPAC: InChI=1S/C14H25N3O5/c1-8(2)6-11(14(21)15-7-12(19)22-5)17-13(20)9(3)16-10(4)18/h8-9,11H,6-7H2,1-5H3,(H,15,21)(H,16,18)(H,17,20)/t9-,11+/m0/s1
CH$LINK: INCHIKEY YKEYCFCGBQCOIK-GXSJLCMTSA-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$SPLASH: splash10-000l-9000000000-17936ed2b2446c14b285
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  15 3 30
  27 3 30
  28 4.9 49
  30 1.42 14
  39 1.9 19
  41 6.4 64
  42 5.2 52
  43 1.54 15
  44 61.4 614
  45 3 30
  53 1.5 15
  54 0.15 2
  55 5.6 56
  56 9.4 94
  57 1.9 19
  59 0.15 2
  61 1.5 15
  67 1.5 15
  68 1.5 15
  69 0.29 3
  70 4.9 49
  83 1.1 11
  84 2.6 26
  85 0.22 2
  86 99.99 999
  87 15.7 157
  88 3.4 34
  90 0.3 3
  98 1.4 14
  99 1.6 16
  112 2.3 23
  114 0.71 7
  141 1.9 19
  144 5.2 52
  169 1.6 16
  187 0.14 1
  199 5.2 52
  200 1.1 11
  227 3 30
  229 0.19 2
  315 1.2 12
//