ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000670
RECORD_TITLE: 6-CARBOXY-3'-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$NAME: 6-CARBOXY-3'-IODOFLAVONOL
CH$NAME: 3-HYDROXY-2-(3-IODOPHENYL)-4-OXO-4H-CHROMENE-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)cc(I)cc1
CH$IUPAC: InChI=1S/C16H9IO5/c17-10-3-1-2-8(6-10)15-14(19)13(18)11-7-9(16(20)21)4-5-12(11)22-15/h1-7,19H,(H,20,21)
CH$LINK: INCHIKEY ACGTVGWMSVOYBS-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$SPLASH: splash10-0api-9520400000-4f0b8b1eb1a307c5b294
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  31 3.7 37
  32 39.4 394
  38 3 30
  39 1.11 11
  41 6.1 61
  43 4.3 43
  44 9.1 91
  45 0.76 8
  50 18 180
  51 17 170
  53 6.9 69
  55 0.44 4
  57 6.3 63
  62 13 130
  63 24.1 241
  64 0.52 5
  65 6.1 61
  69 50 500
  74 13.7 137
  75 1.63 16
  76 34.8 348
  77 26.1 261
  81 3.3 33
  87 0.57 6
  88 9.6 96
  89 13.9 139
  91 5.7 57
  100 0.3 3
  102 5.2 52
  103 11.9 119
  104 19.1 191
  105 1.26 13
  117 3.1 31
  119 21.5 215
  120 4.6 46
  127 1.63 16
  128 19.6 196
  131 10.7 107
  132 15.2 152
  136 0.7 7
  149 26.7 267
  150 4.8 48
  151 7.6 76
  152 1.41 14
  153 3.1 31
  164 10.7 107
  165 12.2 122
  169 0.48 5
  179 3.5 35
  181 8.7 87
  191 10 100
  203 0.69 7
  225 6.9 69
  230 8.7 87
  231 5.4 54
  252 0.35 4
  253 8.3 83
  281 37.6 376
  282 11.1 111
  394 0.76 8
  407 30.2 302
  408 99.99 999
  409 17 170
//