ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004522
RECORD_TITLE: 4-HYDROXY-3-METHOXYPHENYLACETIC ACID (2,5,6-D3,ALPHA,ALPHA-D2); EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SEYAMA Y, DEPT. OF PHYSIOL. CHEMISTRY AND NUTRITION, FAC. OF MEDICINE, UNIV. OF TOKYO
LICENSE: CC BY-NC-SA
CH$NAME: 4-HYDROXY-3-METHOXYPHENYLACETIC ACID (2,5,6-D3,ALPHA,ALPHA-D2)
CH$NAME: HOMOVANILLIC ACID (2,5,6-D3,ALPHA,ALPHA-D2)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H10O4
CH$EXACT_MASS: 182.05791
CH$SMILES: COc(c(O)1)c([2H])c(c([2H])c([2H])1)C([2H])([2H])C(O)=O
CH$IUPAC: InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/i2D,3D,4D,5D2
CH$LINK: INCHIKEY QRMZSPFSDQBLIX-DVHRWRHBSA-N
AC$INSTRUMENT: SHIMADZU QP-1000
AC$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$SPLASH: splash10-0006-9800000000-def178a40b9d8cc16724
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  40 8.91 89
  41 23.11 231
  42 19.57 196
  43 19.69 197
  44 10.53 105
  45 17.07 171
  46 1.4 14
  51 1.64 16
  52 5.91 59
  53 8.37 84
  54 20.47 205
  55 11.15 112
  56 6.49 65
  57 13.1 131
  58 5.72 57
  59 1.09 11
  60 4.1 41
  64 1.32 13
  65 1.5 15
  66 2.67 27
  67 2.89 29
  68 5.29 53
  69 12.08 121
  70 12.6 126
  71 12.37 124
  72 3.5 35
  73 4.49 45
  79 1.44 14
  80 3.25 33
  81 7.02 70
  82 7.25 73
  83 6.01 60
  84 2.6 26
  85 2.4 24
  95 1.75 18
  96 1.62 16
  97 3.03 30
  98 6.97 70
  99 11.64 116
  100 3.23 32
  109 2.23 22
  110 3.72 37
  111 4.02 40
  112 2.25 23
  125 1.97 20
  126 7.65 77
  127 14.78 148
  128 4.86 49
  129 1.23 12
  139 1.25 13
  140 9.49 95
  141 51.66 517
  142 99.99 999
  143 9.52 95
  149 1.18 12
  185 3.35 34
  186 16.67 167
  187 32.2 322
  188 3.64 36
//
