ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007233
RECORD_TITLE: 3,4,5-TRIHYDROXYBENZOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ENDO K, PHARMACEUTICAL INST., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 3,4,5-TRIHYDROXYBENZOIC ACID
CH$NAME: GALLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₆O₅
CH$EXACT_MASS: 170.02152
CH$SMILES: OC(=O)c(c1)cc(O)c(O)c(O)1
CH$IUPAC: InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
CH$LINK: CAS 149-91-7
CH$LINK: INCHIKEY LNTHITQWFMADLM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020650

AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0fk9-5900000000-6b43adb858d50b520ba7
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  17 1.4 14
  18 23.6 236
  27 1.4 14
  28 0.42 4
  39 2.8 28
  43 4.2 42
  44 10.4 104
  45 0.56 6
  50 2.1 21
  51 10.4 104
  52 6.2 62
  53 0.35 4
  55 5.6 56
  56 0.7 7
  57 13.9 139
  67 0.35 4
  68 4.9 49
  69 6.9 69
  71 5.6 56
  79 0.97 10
  80 6.9 69
  81 2.8 28
  83 4.9 49
  84 0.35 4
  85 4.9 49
  95 1.4 14
  96 4.9 49
  97 0.76 8
  98 0.7 7
  107 2.1 21
  108 4.2 42
  109 0.14 1
  110 4.2 42
  111 2.1 21
  113 0.7 7
  124 0.21 2
  125 13.2 132
  126 22.9 229
  127 2.8 28
  135 0.56 6
  137 3.5 35
  152 1.4 14
  153 55.6 556
  154 0.97 10
  155 0.7 7
  169 0.7 7
  170 99.99 999
  171 6.9 69
//