ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000688
RECORD_TITLE: 3'-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$NAME: 3'-BROMO-6-CARBOXYFLAVONOL
CH$NAME: 2-(3-BROMOPHENYL)-3-HYDROXY-4-OXO-4H-CHROMENE-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)2)c(c3)OC(=C(O)2)c(c1)cc(Br)cc1
CH$IUPAC: InChI=1S/C16H9BrO5/c17-10-3-1-2-8(6-10)15-14(19)13(18)11-7-9(16(20)21)4-5-12(11)22-15/h1-7,19H,(H,20,21)
CH$LINK: INCHIKEY CQWMVSAKTPVMRP-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$SPLASH: splash10-0ik9-4902000000-102813e898017ac69c72
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  31 1.7 17
  32 9.8 98
  38 3.1 31
  39 0.76 8
  41 2.3 23
  43 2.4 24
  44 2.6 26
  45 0.49 5
  50 9.1 91
  51 16.4 164
  52 7.6 76
  53 0.63 6
  55 2.2 22
  57 2 20
  61 1.4 14
  62 0.88 9
  63 24.4 244
  64 5 50
  65 2.8 28
  69 1.47 15
  74 6.5 65
  75 13.1 131
  76 9.9 99
  77 2.83 28
  78 3.1 31
  79 4.6 46
  80 2.3 23
  81 0.38 4
  82 1.9 19
  87 1.5 15
  89 4.2 42
  90 0.23 2
  91 9.8 98
  92 3.5 35
  100 1.3 13
  101 0.66 7
  102 23.6 236
  103 33.1 331
  104 6.1 61
  105 0.21 2
  108 1.6 16
  109 1.7 17
  113 1.3 13
  119 3.23 32
  120 4.1 41
  125 3.9 39
  131 3.1 31
  136 2.99 30
  137 6.1 61
  138 14.9 149
  139 2.6 26
  140 0.44 4
  147 4.9 49
  149 10.2 102
  150 1.4 14
  152 0.21 2
  155 1.3 13
  163 2 20
  164 99.99 999
  165 2.99 30
  166 4.3 43
  167 1.3 13
  169 3.2 32
  171 0.19 2
  177 2.3 23
  181 2.9 29
  182 25.2 252
  183 0.4 4
  184 23.6 236
  185 2.4 24
  190 5.7 57
  191 7.09 71
  192 8.1 81
  193 1.6 16
  194 1.3 13
  209 0.14 1
  211 1.3 13
  249 1.7 17
  267 10.6 106
  268 0.23 2
  281 1.6 16
  285 1.3 13
  301 7.2 72
  302 1.31 13
  303 5.3 53
  304 4.3 43
  316 2.2 22
  329 0.24 2
  331 2.6 26
  345 11.5 115
  346 22.8 228
  347 1.47 15
  348 22.8 228
  349 4.1 41
  360 2.6 26
  361 0.16 2
  362 2.9 29
//