ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000695
RECORD_TITLE: 6-CARBOXY-4'-IODOFLAVONOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAKATORI M, DEPT. OF CHEMISTRY, FAC. OF EDUC., FUKUSHIMA UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 6-CARBOXY-4'-IODOFLAVONOL
CH$NAME: 3-HYDROXY-2-(4-IODOPHENYL)-4-OXO-4H-CHROMEN-6-CARBOXYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₉IO₅
CH$EXACT_MASS: 407.94947
CH$SMILES: OC(=O)c(c3)cc(C(=O)2)c(c3)OC(=C(O)2)c(c1)ccc(I)c1
CH$IUPAC: InChI=1S/C16H9IO5/c17-10-4-1-8(2-5-10)15-14(19)13(18)11-7-9(16(20)21)3-6-12(11)22-15/h1-7,19H,(H,20,21)
CH$LINK: INCHIKEY LXZQMVDUYUFJPI-UHFFFAOYSA-N

AC$INSTRUMENT: JEOL JMS-06-H
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0fsi-8962000000-70b5221b16d3c87ba190
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  32 4.1 41
  39 9.7 97
  44 6.7 67
  45 0.46 5
  50 12.8 128
  51 20.5 205
  52 7.9 79
  53 0.97 10
  62 7.4 74
  63 23.3 233
  64 4.1 41
  69 1.31 13
  74 8.7 87
  75 11.3 113
  76 15.9 159
  77 4.85 49
  78 5.9 59
  81 5.4 54
  89 5.9 59
  90 0.46 5
  91 10.3 103
  101 4.4 44
  102 31.3 313
  103 4.62 46
  104 7.9 79
  119 21.5 215
  127 10.3 103
  128 1.44 14
  130 12.3 123
  136 13.6 136
  147 4.6 46
  149 1.38 14
  164 21.5 215
  165 29.2 292
  190 7.2 72
  191 3.85 39
  217 14.6 146
  230 99.99 999
  231 10.3 103
  267 2.1 21
  268 5.4 54
  377 6.7 67
  393 31.3 313
  394 7.44 74
  395 12.8 128
  408 4.9 49
//