ACCESSION: MSBNK-Kazusa-KZ000068
RECORD_TITLE: Protocatechuic acid; GC-EI-TOF; MS; 3 TMS; BP:193
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01645_P000141

CH$NAME: 3,4-Dihydroxybenzoic acid
CH$NAME: Protocatechuic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₆O₄
CH$EXACT_MASS: 154.02661
CH$SMILES: OC(=O)c(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
CH$LINK: CAS 99-50-3
CH$LINK: KEGG C00230
CH$LINK: INCHIKEY YQUVCSBJEUQKSH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021212

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1908.4
AC$CHROMATOGRAPHY: RETENTION_TIME 886.991 sec

MS$FOCUSED_ION: BASE_PEAK 193
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0006-0913000000-0933eeed3701393aa41f
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
  82 1 1
  83 55 55
  84 8 8
  85 8 8
  86 1 1
  87 5 5
  88 1 1
  89 28 28
  90 8 8
  91 27 27
  92 6 6
  93 15 15
  94 2 2
  95 10 10
  96 1 1
  97 4 4
  98 5 5
  99 3 3
  101 2 2
  102 2 2
  103 18 18
  104 10 10
  105 36 36
  106 4 4
  107 22 22
  108 3 3
  109 24 24
  110 3 3
  111 4 4
  112 1 1
  113 2 2
  115 8 8
  116 1 1
  117 8 8
  118 3 3
  119 23 23
  120 3 3
  121 10 10
  122 2 2
  123 11 11
  124 1 1
  125 1 1
  126 6 6
  127 1 1
  129 2 2
  131 18 18
  132 3 3
  133 49 49
  134 9 9
  135 27 27
  136 8 8
  137 105 105
  138 17 17
  139 5 5
  141 1 1
  143 4 4
  145 3 3
  146 1 1
  147 46 46
  148 9 9
  149 19 19
  150 7 7
  151 9 9
  152 2 2
  153 1 1
  155 1 1
  157 2 2
  159 1 1
  161 3 3
  162 1 1
  163 20 20
  164 11 11
  165 84 84
  166 26 26
  167 6 6
  168 1 1
  175 1 1
  177 5 5
  178 3 3
  179 17 17
  180 3 3
  181 4 4
  182 1 1
  183 1 1
  189 1 1
  191 8 8
  192 6 6
  193 999 999
  194 132 132
  195 44 44
  196 6 6
  197 1 1
  205 2 2
  206 1 1
  207 19 19
  208 4 4
  209 7 7
  210 2 2
  211 6 6
  212 1 1
  219 1 1
  221 4 4
  222 4 4
  223 98 98
  224 24 24
  225 10 10
  226 1 1
  235 1 1
  236 1 1
  237 9 9
  238 2 2
  239 2 2
  251 2 2
  252 1 1
  253 1 1
  254 1 1
  265 5 5
  266 3 3
  267 40 40
  268 10 10
  269 4 4
  270 1 1
  279 3 3
  280 2 2
  281 41 41
  282 14 14
  283 5 5
  284 1 1
  295 1 1
  297 1 1
  298 1 1
  309 1 1
  310 6 6
  311 93 93
  312 44 44
  313 36 36
  314 11 11
  315 4 4
  316 1 1
  353 1 1
  354 7 7
  355 120 120
  356 48 48
  357 22 22
  358 5 5
  359 1 1
  361 1 1
  362 1 1
  363 1 1
  364 1 1
  365 1 1
  366 1 1
  369 16 16
  370 159 159
  371 51 51
  372 21 21
  373 4 4
  374 1 1
//