ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007232
RECORD_TITLE: 3,4-DIMETHOXYBENZOIC 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$NAME: 3,4-DIMETHOXYBENZOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₀O₄
CH$EXACT_MASS: 182.05791
CH$SMILES: COc(c1)c(OC)cc(c1)C(O)=O
CH$IUPAC: InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
CH$LINK: CAS 93-07-2
CH$LINK: COMPTOX DTXSID6059077
CH$LINK: INCHIKEY DAUAQNGYDSHRET-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:7121

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 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-001i-6900000000-4a8e98b69d84f09a207d
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  39 4.6 46
  40 2.5 25
  41 6.4 64
  42 0.16 2
  43 5.9 59
  44 1.3 13
  45 3.3 33
  50 0.64 6
  51 10.9 109
  52 2.3 23
  53 4.9 49
  55 0.6 6
  56 2.5 25
  57 7.4 74
  59 1.2 12
  60 0.16 2
  61 1.9 19
  62 3.4 34
  63 6.3 63
  64 0.15 2
  65 6.1 61
  66 1.2 12
  67 5 50
  68 0.42 4
  69 5.3 53
  70 1.7 17
  71 3 30
  73 0.24 2
  74 1.8 18
  76 3.1 31
  77 17.1 171
  78 0.26 3
  79 12.8 128
  80 2.2 22
  81 6.6 66
  82 0.16 2
  83 3 30
  84 1.1 11
  85 1.6 16
  91 0.27 3
  92 2.4 24
  93 7.5 75
  94 3 30
  95 1.76 18
  96 4.7 47
  97 2 20
  98 1 10
  105 0.14 1
  107 3.5 35
  108 1.4 14
  109 3 30
  111 1.72 17
  112 2 20
  115 1 10
  119 5.7 57
  120 0.11 1
  121 15 150
  122 3 30
  123 1.2 12
  124 0.1 1
  125 2 20
  129 1.1 11
  135 1.3 13
  136 0.2 2
  137 3.4 34
  138 1.1 11
  139 7.7 77
  149 0.71 7
  150 1.2 12
  151 2 20
  157 1.2 12
  165 0.66 7
  166 2.7 27
  167 34.7 347
  168 3.1 31
  169 0.14 1
  181 1.1 11
  182 99.99 999
  183 11.7 117
  184 1.6 16
//