ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000691
RECORD_TITLE: 6-CARBOXY-3'-NITROFLAVONOL; 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$NAME: 6-CARBOXY-3'-NITROFLAVONOL
CH$NAME: 3-HYDROXY-2-(3-NITROPHENYL)-4-OXO-4H-CHROMEN-6-CARBOXYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₉NO₇
CH$EXACT_MASS: 327.03790
CH$SMILES: [O-1][N+1](=O)c(c3)cc(cc3)C(O1)=C(O)C(=O)c(c2)c(ccc(C(O)=O)2)1
CH$IUPAC: InChI=1S/C16H9NO7/c18-13-11-7-9(16(20)21)4-5-12(11)24-15(14(13)19)8-2-1-3-10(6-8)17(22)23/h1-7,19H,(H,20,21)
CH$LINK: INCHIKEY XSUPIVYAFIPKTM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:101621228

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$SPLASH: splash10-03xu-4901000000-f6d6fbdc74ce77fe8146
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  30 5.6 56
  39 12.5 125
  44 9.8 98
  45 0.46 5
  50 11.3 113
  51 14.6 146
  52 6.2 62
  53 1.19 12
  55 3.3 33
  62 6.7 67
  63 21.9 219
  64 0.5 5
  65 6.2 62
  69 3.8 38
  74 5.8 58
  75 1.27 13
  76 17.3 173
  77 14.6 146
  79 3.3 33
  81 1.35 14
  89 5.8 58
  91 6.9 69
  92 5.4 54
  101 0.42 4
  102 28.8 288
  103 8.5 85
  104 5.6 56
  109 0.62 6
  118 3.7 37
  119 18.1 181
  120 5 50
  129 0.54 5
  130 3.8 38
  136 19.6 196
  137 6 60
  147 0.54 5
  148 3.5 35
  149 15 150
  150 3.1 31
  152 0.46 5
  164 57.7 577
  165 63.5 635
  166 7.5 75
  176 0.75 8
  191 99.99 999
  192 10.8 108
  238 4.2 42
  252 0.63 6
  266 6.9 69
  268 3.3 33
  281 5.8 58
  282 0.54 5
  283 3.3 33
  296 8.5 85
  297 3.5 35
  312 2.81 28
  313 43.1 431
  314 7.9 79
  327 20.4 204
  328 4 40
//