ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002073
RECORD_TITLE: 2-(4-HYDROXYPHENYL)ETHYL 2,3,4,6-TETRA-O-ACETYL-ALPHA-(D)-GLUCOPYRANOSIDE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ENDO K, PHARMACEUTICAL INST., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 2-(4-HYDROXYPHENYL)ETHYL 2,3,4,6-TETRA-O-ACETYL-ALPHA-(D)-GLUCOPYRANOSIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₈O₁₁
CH$EXACT_MASS: 468.16316
CH$SMILES: CC(=O)OCC(O1)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OCCc(c2)ccc(O)c2)1
CH$IUPAC: InChI=1S/C22H28O11/c1-12(23)29-11-18-19(30-13(2)24)20(31-14(3)25)21(32-15(4)26)22(33-18)28-10-9-16-5-7-17(27)8-6-16/h5-8,18-22,27H,9-11H2,1-4H3
CH$LINK: INCHIKEY UZIWUYYGCYEJFF-UHFFFAOYSA-N

AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-00dl-3900000000-b84d00087023b13c7466
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  28 0.6 6
  43 54.6 546
  44 1.2 12
  45 0.06 1
  55 0.6 6
  60 0.6 6
  61 0.6 6
  69 0.24 2
  70 2.4 24
  71 0.9 9
  73 1.2 12
  77 0.24 2
  80 0.6 6
  81 7.9 79
  82 0.9 9
  85 0.18 2
  86 1.2 12
  91 1.8 18
  92 0.6 6
  93 0.15 2
  94 2.4 24
  97 4.6 46
  98 5.2 52
  99 0.27 3
  102 2.4 24
  103 7.9 79
  104 0.6 6
  107 0.55 6
  108 0.6 6
  109 28.8 288
  110 3 30
  111 0.09 1
  112 2.1 21
  115 4.9 49
  116 0.9 9
  120 9.49 95
  121 99.99 999
  122 7.9 79
  123 0.9 9
  127 0.88 9
  128 1.2 12
  129 0.9 9
  138 0.6 6
  139 0.36 4
  140 1.5 15
  141 2.4 24
  142 0.6 6
  143 0.03 0
  144 1.5 15
  145 3.9 39
  157 3 30
  158 0.09 1
  162 1.2 12
  163 3.3 33
  164 0.6 6
  166 0.09 1
  169 34.9 349
  170 2.7 27
  171 0.9 9
  187 0.12 1
  200 0.9 9
  211 1.5 15
  229 1.5 15
  243 0.09 1
  271 1.2 12
  287 0.9 9
  289 0.6 6
  331 0.36 4
  332 0.6 6
  427 0.6 6
  468 1.5 15
  469 0.3 3
//