ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002084
RECORD_TITLE: 3,3',4',5,7-PENTAACETOXYFLAVONE; 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$NAME: 3,3',4',5,7-PENTAACETOXYFLAVONE
CH$NAME: QUERCETIN PENTAACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₅H₂₀O₁₂
CH$EXACT_MASS: 512.09548
CH$SMILES: CC(=O)Oc(c3)cc(O1)c(c(OC(C)=O)3)C(=O)C(OC(C)=O)=C1c(c2)cc(OC(C)=O)c(OC(C)=O)c2
CH$IUPAC: InChI=1S/C25H20O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10H,1-5H3
CH$LINK: INCHIKEY JQUHMSXLZZWRHU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30147593

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$SPLASH: splash10-0udr-0009300000-3cfb53b6cea03ded5248
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  14 4.1 41
  15 0.9 9
  18 0.9 9
  28 0.28 3
  29 0.6 6
  40 2.5 25
  41 11.9 119
  42 3.44 34
  43 0.9 9
  69 0.6 6
  93 0.6 6
  109 0.06 1
  121 0.9 9
  122 0.6 6
  123 0.6 6
  135 0.09 1
  136 2.2 22
  151 1.3 13
  152 3.1 31
  217 0.25 3
  228 1.3 13
  229 1.3 13
  253 0.9 9
  254 0.41 4
  255 0.6 6
  267 1.3 13
  272 0.9 9
  273 1.75 18
  274 4.7 47
  285 1.3 13
  286 3.8 38
  287 0.13 1
  301 21.9 219
  302 99.99 999
  303 17.5 175
  304 0.31 3
  316 5.3 53
  317 3.8 38
  318 0.6 6
  326 0.09 1
  327 0.6 6
  328 2.5 25
  343 5.9 59
  344 9.69 97
  345 20.3 203
  346 3.8 38
  357 2.2 22
  358 0.31 3
  370 1.6 16
  385 2.5 25
  386 84.4 844
  387 1.84 18
  388 3.8 38
  399 0.9 9
  400 1.6 16
  412 0.13 1
  428 46.9 469
  429 11.9 119
  430 2.5 25
  442 0.09 1
  470 37.5 375
  471 12.5 125
  472 3.1 31
  512 0.34 3
  513 0.9 9
//