ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000696
RECORD_TITLE: 4'-BROMO-6-CARBOXYFLAVONOL; 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$NAME: 4'-BROMO-6-CARBOXYFLAVONOL
CH$NAME: 2-(4-BROMOPHENYL)-3-HYDROXY-4-OXO-4H-CHROMEN-6-CARBOXYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₉BrO₅
CH$EXACT_MASS: 359.96334
CH$SMILES: OC(=O)c(c3)cc(C(=O)1)c(c3)OC(c(c2)ccc(Br)c2)=C(O)1
CH$IUPAC: InChI=1S/C16H9BrO5/c17-10-4-1-8(2-5-10)15-14(19)13(18)11-7-9(16(20)21)3-6-12(11)22-15/h1-7,19H,(H,20,21)
CH$LINK: INCHIKEY NIXJAZGDYIPAIN-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$SPLASH: splash10-0imi-9712000000-236ce605f4287e68885d
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  32 37.3 373
  38 15.7 157
  39 30.9 309
  41 0.96 10
  43 11.6 116
  44 39.8 398
  45 34.5 345
  50 8.59 86
  51 55.4 554
  52 10.8 108
  53 36.9 369
  55 0.8 8
  57 8.8 88
  61 8 80
  62 46.2 462
  63 8.67 87
  64 14.9 149
  65 18.1 181
  66 7.6 76
  69 5.3 53
  74 46.6 466
  75 99.99 999
  75.5 6.4 64
  76 9.68 97
  77 52.6 526
  79 10.4 104
  80 16.5 165
  81 1.29 13
  82 15.7 157
  86 14.1 141
  87 18.5 185
  88 3.57 36
  89 81.5 815
  90 13.3 133
  91 16.5 165
  92 1.12 11
  100 6.8 68
  102 10 100
  103 23.7 237
  104 6.99 70
  104.5 8.4 84
  105 43 430
  117 8.8 88
  117.5 1.04 10
  118 8.8 88
  119 37.8 378
  120 13.7 137
  121 0.72 7
  126 6.8 68
  131 15.3 153
  131.5 13.7 137
  132 9.76 98
  132.5 15.3 153
  136 10 100
  140.5 33.7 337
  141 1.08 11
  148 8.4 84
  149 31.3 313
  150 15.3 153
  151 2.49 25
  152 68.7 687
  153 15.3 153
  155 45 450
  157 4.3 43
  165 26.5 265
  167 14.5 145
  169 18.5 185
  179 1.2 12
  180 13.7 137
  181 16.1 161
  183 26.5 265
  185 2.53 25
  196 24.5 245
  197 8.8 88
  198 20.5 205
  207 1.08 11
  208 13.3 133
  225 31.7 317
  252 11.2 112
  253 3.09 31
  281 24.1 241
  282 6.4 64
  359 32.9 329
  360 9.16 92
  361 48.6 486
  362 90 900
  363 16.1 161
//