ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000296
RECORD_TITLE: N-ACETYL-GLYCYL-GLYCYL-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$NAME: N-ACETYL-GLYCYL-GLYCYL-ALANINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₇N₃O₅
CH$EXACT_MASS: 259.11682
CH$SMILES: COC(=O)C([H])(C)NC(=O)CNC(=O)CNC(C)=O
CH$IUPAC: InChI=1S/C10H17N3O5/c1-6(10(17)18-3)13-9(16)5-12-8(15)4-11-7(2)14/h6H,4-5H2,1-3H3,(H,11,14)(H,12,15)(H,13,16)/t6-/m1/s1
CH$LINK: INCHIKEY JLSJNENSAQOMOY-ZCFIWIBFSA-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$SPLASH: splash10-0f8c-9210000000-e3bc249c7c916b046636
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  14 1.1 11
  15 15.8 158
  27 3 30
  28 2.76 28
  29 4.9 49
  30 99.99 999
  31 5.8 58
  32 0.27 3
  40 1 10
  41 3.8 38
  42 9.8 98
  43 3.51 35
  44 93.7 937
  45 7.3 73
  54 1 10
  55 0.23 2
  56 6.8 68
  57 5.8 58
  58 4.2 42
  59 0.58 6
  60 5.2 52
  69 1.2 12
  70 4.7 47
  71 0.54 5
  72 29.9 299
  73 28.5 285
  74 1.7 17
  83 0.1 1
  85 4.2 42
  86 3.2 32
  87 3.3 33
  88 0.92 9
  99 4.6 46
  100 50 500
  101 4.1 41
  102 0.48 5
  104 5.6 56
  113 2.2 22
  114 1.8 18
  127 1.65 17
  128 2.1 21
  129 7 70
  130 25.4 254
  131 0.19 2
  145 3.3 33
  155 3.5 35
  156 1 10
  157 1.41 14
  158 1.3 13
  187 5.6 56
  200 40.5 405
  201 0.43 4
  259 1.1 11
//