ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005702
RECORD_TITLE: 1,3,5-BENZENETRICARBOXYLIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: 1,3,5-BENZENETRICARBOXYLIC ACID
CH$NAME: TRIMESIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₆O₆
CH$EXACT_MASS: 210.01644
CH$SMILES: OC(=O)c(c1)cc(C(O)=O)cc(C(O)=O)1
CH$IUPAC: InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
CH$LINK: CAS 554-95-0
CH$LINK: INCHIKEY QMKYBPDZANOJGF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021488

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0296-9420000000-71690f781c3736b430e7
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  17 0.5 5
  18 2.04 20
  27 1.57 16
  28 3.29 33
  29 1.41 14
  32 1.01 10
  35 1.59 16
  36 3.44 34
  37 2.9 29
  38 3.76 38
  39 11.3 113
  40 0.73 7
  41 2.74 27
  42 1.16 12
  43 3.66 37
  44 4.19 42
  45 22.31 223
  46 0.55 6
  47 2.61 26
  48 1.31 13
  49 3.55 36
  50 18.39 184
  51 13.79 138
  52 2.97 30
  53 16.66 167
  54 1.29 13
  55 5.08 51
  56 1.62 16
  57 3 30
  58 0.7 7
  59 0.4 4
  60 0.74 7
  61 2.85 29
  62 5.08 51
  63 14.59 146
  64 5.36 54
  65 42.08 421
  66 3.53 35
  67 1.54 15
  68 0.47 5
  69 4.33 43
  70 1.3 13
  71 1.65 17
  72 0.98 10
  73 6.93 69
  74 32.34 323
  75 33.5 335
  76 4.86 49
  77 5.48 55
  78 1.5 15
  79 2.31 23
  80 0.87 9
  81 33.85 339
  82 2.65 27
  83 7.76 78
  84 1.35 14
  85 4.79 48
  86 0.72 7
  87 1.16 12
  88 0.93 9
  89 0.61 6
  90 1.2 12
  91 4.79 48
  92 2.89 29
  93 1.95 20
  94 0.45 5
  95 0.58 6
  100 0.41 4
  101 1.7 17
  102 4.24 42
  103 1.81 18
  104 0.66 7
  105 1.02 10
  106 0.38 4
  107 1.14 11
  108 0.52 5
  109 4 40
  110 0.32 3
  119 7.13 71
  120 7.39 74
  121 2.85 29
  122 0.53 5
  147 1.28 13
  148 1.01 10
  149 1.59 16
  150 0.21 2
  165 18.11 181
  166 1.92 19
  167 0.51 5
  182 0.74 7
  183 0.42 4
  185 0.42 4
  189 0.73 7
  191 1.43 14
  192 0.25 3
  193 99.99 999
  194 10.23 102
  195 1.75 18
  196 0.29 3
  209 0.89 9
  210 78.95 790
  211 7.77 78
  212 1.19 12
  213 0.25 3
//