ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010571
RECORD_TITLE: METHYL 2,4-DIHYDROXY-3,6-DIMETHYLBENZOATE; 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$NAME: METHYL 2,4-DIHYDROXY-3,6-DIMETHYLBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂O₄
CH$EXACT_MASS: 196.07356
CH$SMILES: COC(=O)c(c(C)1)c(O)c(C)c(O)c1
CH$IUPAC: InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3
CH$LINK: CAS 4707-47-5
CH$LINK: INCHIKEY UUQHKWMIDYRWHH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9041653

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$SPLASH: splash10-01p9-4900000000-95a3696628094361840d
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  15 5.71 57
  18 1.69 17
  27 5.9 59
  28 1.58 16
  29 3.27 33
  31 2.15 22
  38 1.37 14
  39 9.85 99
  40 1.48 15
  41 4.12 41
  43 4.73 47
  50 2.52 25
  51 6.29 63
  52 4.18 42
  53 10.39 104
  54 1.17 12
  55 7.18 72
  62 1.16 12
  63 3.94 39
  64 1.27 13
  65 5.56 56
  66 2.75 28
  67 6.93 69
  68 1.07 11
  69 2.57 26
  77 13.77 138
  78 4.3 43
  79 14.4 144
  80 5.37 54
  81 2.82 28
  83 5.93 59
  89 1.57 16
  90 2.66 27
  91 3.64 36
  93 1.4 14
  94 1.01 10
  106 1.09 11
  107 16.65 167
  108 10.2 102
  109 5.15 52
  121 2.21 22
  135 14.06 141
  136 99.99 999
  137 9.79 98
  162 1.1 11
  163 8.07 81
  164 94.26 943
  165 26.51 265
  166 2.86 29
  167 1.03 10
  196 43.99 440
  197 5.41 54
//