ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002877
RECORD_TITLE: 2-HYDROXY-3-METHOXY MANDELIC 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$NAME: 2-HYDROXY-3-METHOXY MANDELIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₀O₅
CH$EXACT_MASS: 198.05282
CH$SMILES: COc(c1)c(O)c(cc1)C(O)C(O)=O
CH$IUPAC: InChI=1S/C9H10O5/c1-14-6-4-2-3-5(7(6)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
CH$LINK: INCHIKEY SYMPFBURZFGXAS-UHFFFAOYSA-N

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0udl-6900000000-4f11e1cc3bd991b7f37b
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  27 12.48 125
  29 10.9 109
  31 3.54 35
  38 3.57 36
  39 27.81 278
  41 3.24 32
  43 2.83 28
  44 8.05 81
  45 6.98 70
  50 7.44 74
  51 15.22 152
  52 10.94 109
  53 18.56 186
  55 10.82 108
  62 2.22 22
  63 13.31 133
  64 9.45 95
  65 53.52 535
  66 6.71 67
  69 3.35 34
  75 2.02 20
  76 8.84 88
  77 13.6 136
  78 16.79 168
  79 6.9 69
  80 4.47 45
  81 19.23 192
  92 14.2 142
  93 99.99 999
  94 9.82 98
  104 3.72 37
  105 8.07 81
  106 36.95 370
  107 15.01 150
  108 8.87 89
  109 15.42 154
  110 21.03 210
  119 4.02 40
  120 11.16 112
  121 6.65 67
  122 11.99 120
  123 4.37 44
  124 2.6 26
  125 27.69 277
  134 7.53 75
  135 12.99 130
  136 20.79 208
  137 26.51 265
  138 16.97 170
  139 2.42 24
  151 12.19 122
  152 34.71 347
  153 98.79 988
  154 9.1 91
  162 39.72 397
  163 5.1 51
  164 6.94 69
  180 32.73 327
  181 3.28 33
  182 6.62 66
  198 59.08 591
  199 6.08 61
//