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N-ACETYL-ALANYL-VALYL-GLYCINE METHYLESTER; EI-B; MS

Mass Spectrum
Chemical Structure
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ACCESSION: JP000118
RECORD_TITLE: N-ACETYL-ALANYL-VALYL-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$NAME: N-ACETYL-ALANYL-VALYL-GLYCINE METHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H23N3O5
CH$EXACT_MASS: 301.1637699999999995270627550780773162841796875
CH$SMILES: COC(=O)CNC(=O)C([H])(C(C)C)NC(=O)C([H])(C)NC(C)=O
CH$IUPAC: InChI=1S/C13H23N3O5/c1-7(2)11(13(20)14-6-10(18)21-5)16-12(19)8(3)15-9(4)17/h7-8,11H,6H2,1-5H3,(H,14,20)(H,15,17)(H,16,19)/t8-,11+/m0/s1
CH$LINK: INCHIKEY UEGJWOSKZCVBFS-GZMMTYOYSA-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$SPLASH: splash10-00di-9000000000-b67fdcb025e281918a93
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  27 1.8 18
  28 3.7 37
  29 2 20
  30 0.71 7
  39 1.2 12
  41 3.1 31
  42 2.9 29
  43 0.99 10
  44 47.3 473
  45 1.6 16
  55 7.4 74
  56 0.43 4
  57 2.2 22
  69 2.6 26
  70 1.7 17
  71 0.21 2
  72 99.99 999
  73 5.6 56
  82 1 10
  83 0.16 2
  84 1.2 12
  85 1.3 13
  86 12 120
  87 1.24 12
  88 1.9 19
  90 2.6 26
  114 8 80
  127 0.19 2
  155 1.8 18
  159 2.4 24
  173 1.7 17
  185 0.9 9
  186 1.8 18
  213 2.5 25
  215 1.8 18
//