ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010546
RECORD_TITLE: METHYL 2,4-DIHYDROXY-3,5,6-TRIMETHYLBENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA

CH$NAME: METHYL 2,4-DIHYDROXY-3,5,6-TRIMETHYLBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₄O₄
CH$EXACT_MASS: 210.08921
CH$SMILES: COC(=O)c(c(C)1)c(O)c(C)c(O)c(C)1
CH$IUPAC: InChI=1S/C11H14O4/c1-5-6(2)9(12)7(3)10(13)8(5)11(14)15-4/h12-13H,1-4H3
CH$LINK: CAS 34874-78-7
CH$LINK: INCHIKEY DMSHNIHYQFQGGG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50343712

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$SPLASH: splash10-0fb9-5910000000-c73bcc67a2822c291493
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  15 8.05 81
  18 3.37 34
  27 6.46 65
  28 2 20
  29 3.12 31
  31 3.42 34
  33 3.2 32
  39 10.32 103
  40 1.87 19
  41 6.05 61
  43 6.91 69
  50 1.23 12
  51 5.19 52
  52 2.5 25
  53 8.04 80
  54 1.3 13
  55 7.18 72
  59 1.09 11
  63 3.54 35
  64 1.42 14
  65 7.97 80
  66 4.01 40
  67 10.24 102
  69 1.73 17
  77 17.55 176
  78 4.95 50
  79 11.01 110
  80 1.52 15
  81 1.61 16
  83 8.47 85
  89 1.59 16
  91 11.86 119
  92 2.5 25
  93 7.54 75
  94 3.55 36
  95 2.05 21
  103 2.11 21
  104 1.68 17
  105 3.7 37
  107 15.51 155
  108 2.41 24
  120 1.09 11
  121 9.74 97
  122 6.29 63
  123 2.87 29
  135 2.63 26
  149 17.74 177
  150 99.99 999
  151 10.86 109
  152 1.11 11
  176 1.09 11
  177 6.94 69
  178 79.1 791
  179 23.61 236
  180 2.65 27
  210 36.12 361
  211 4.5 45
//