ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000699
RECORD_TITLE: 6-CARBOXY-4'-CHLOROFLAVONOL; 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$NAME: 6-CARBOXY-4'-CHLOROFLAVONOL
CH$NAME: 2-(4-CHLOROPHENYL)-3-HYDROXY-4-OXO-4H-CHROMEN-6-CARBOXYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₉ClO₅
CH$EXACT_MASS: 316.01385
CH$SMILES: OC(=O)c(c3)cc(C(=O)1)c(c3)OC(c(c2)ccc(Cl)c2)=C(O)1
CH$IUPAC: InChI=1S/C16H9ClO5/c17-10-4-1-8(2-5-10)15-14(19)13(18)11-7-9(16(20)21)3-6-12(11)22-15/h1-7,19H,(H,20,21)
CH$LINK: INCHIKEY OPGIOCSFKZBZTC-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$SPLASH: splash10-014i-6609000000-16608af016127283adde
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  32 15.8 158
  36 3.5 35
  38 2.3 23
  39 0.46 5
  41 4.2 42
  44 4.5 45
  45 5.4 54
  50 0.85 9
  51 7.9 79
  53 3.9 39
  57 2.7 27
  62 0.63 6
  63 12 120
  65 3.4 34
  69 20.3 203
  73 0.27 3
  74 8 80
  75 21.7 217
  76 10.3 103
  77 0.73 7
  81 2.3 23
  87 3.1 31
  89 14.1 141
  91 0.35 4
  103 4.1 41
  104 8.7 87
  105 6.1 61
  111 1.75 18
  112 2.5 25
  113 7 70
  119 10 100
  120 0.3 3
  121 3.1 31
  123 5.9 59
  125 3.4 34
  131 0.55 6
  131.5 4.1 41
  132 9.9 99
  136 3 30
  139 1.35 14
  140 11 110
  141 5.4 54
  149 18 180
  150 0.42 4
  151 6.8 68
  152 20.4 204
  153 3.8 38
  158 0.3 3
  165 6.2 62
  181 3.4 34
  225 7.5 75
  253 1.39 14
  281 9.2 92
  288 3.9 39
  315 45.1 451
  316 99.99 999
  317 31.5 315
  318 34.4 344
  319 6.8 68
//