ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011217
RECORD_TITLE: 2,4,5-TRIMETHOXYBENZOIC 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$NAME: 2,4,5-TRIMETHOXYBENZOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂O₅
CH$EXACT_MASS: 212.06847
CH$SMILES: COc(c1)c(OC)cc(C(O)=O)c(OC)1
CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)
CH$LINK: INCHIKEY KVZUCOGWKYOPID-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4060076

AC$INSTRUMENT: SHIMADZU QP-1000EX
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-03dj-1960000000-4a77f7fc40116b435e74
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  39 2.4 24
  41 1.9 19
  53 3.1 31
  55 1.8 18
  59 4.8 48
  65 2.7 27
  69 3.8 38
  77 2.4 24
  79 2.5 25
  81 1.9 19
  93 2.8 28
  95 4.1 41
  96 2.3 23
  107 2.2 22
  109 5.3 53
  110 7.6 76
  111 2.1 21
  123 2.2 22
  124 1.6 16
  125 5.5 55
  137 22.5 225
  138 2.6 26
  139 4.2 42
  151 5.7 57
  152 2.5 25
  153 1.6 16
  165 4.3 43
  167 1.8 18
  169 15.6 156
  181 1.6 16
  183 1.7 17
  195 5.3 53
  196 2.9 29
  197 60.6 606
  198 6 60
  212 99.99 999
  213 11.3 113
  214 1.6 16
//