ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004507
RECORD_TITLE: 1,4,5-TRI-O-ACETYL-3,6-DI-O-METHYL-2-N-METHYLACETAMIDO-2-DEOXYHEXITOL (1-D); EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SEYAMA Y, DEPT. OF PHYSIOL. CHEMISTRY AND NUTRITION, FAC. OF MEDICINE, UNIV. OF TOKYO
LICENSE: CC BY-NC-SA
CH$NAME: 1,4,5-TRI-O-ACETYL-3,6-DI-O-METHYL-2-N-METHYLACETAMIDO-2-DEOXYHEXITOL (1-D)
CH$NAME: 1,4,5-TRIACETOXY-3,6-DIMETHOXY-2-N-METHYLACETAMIDOHEXANE (1-D)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H29NO9
CH$EXACT_MASS: 391.18423
CH$SMILES: COCC(OC(C)=O)C(OC(C)=O)C(OC)C(C([2H])OC(C)=O)N(C)C(C)=O
CH$IUPAC: InChI=1S/C17H29NO9/c1-10(19)18(5)14(8-25-11(2)20)16(24-7)17(27-13(4)22)15(9-23-6)26-12(3)21/h14-17H,8-9H2,1-7H3/i8D
CH$LINK: INCHIKEY AWYJVKOIRCMUHE-BNEYPBHNSA-N
AC$INSTRUMENT: SHIMADZU LKB-9000B
AC$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$SPLASH: splash10-066r-2910000000-d6f05c17ff402cb410b0
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  42 2.7 27
  43 26.2 262
  44 1 10
  45 0.64 6
  56 1.9 19
  57 1.8 18
  58 2.5 25
  71 0.17 2
  72 2.2 22
  73 1.1 11
  74 3.6 36
  75 1.75 18
  85 1.6 16
  86 1.8 18
  87 8.6 86
  88 0.33 3
  98 2.4 24
  99 10.2 102
  100 3.5 35
  101 0.16 2
  112 1 10
  113 12.8 128
  114 1.6 16
  115 0.14 1
  116 5 50
  117 99.99 999
  118 5.8 58
  124 0.21 2
  129 5.8 58
  130 1.7 17
  131 3.8 38
  142 0.49 5
  143 10.9 109
  144 1.1 11
  156 2.1 21
  158 0.3 3
  159 60.6 606
  160 5.1 51
  171 2.1 21
  173 0.26 3
  203 3.7 37
  233 26.7 267
  234 3.1 31
  261 1.4 14
//
