ACCESSION: MSBNK-RIKEN-PR010227
RECORD_TITLE: Protocatechuic acid; GC-EI-TOF; MS; 3 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Protocatechuic acid
CH$NAME: Protocatechuate
CH$NAME: 3,4-Dihydroxybenzoate
CH$NAME: 3,4-Dihydroxybenzoic 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$LINK: CHEBI 36241
CH$LINK: KEGG C00230
CH$LINK: NIKKAJI J11.618A
CH$LINK: PUBCHEM 3529
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$CHROMATOGRAPHY: RETENTION_INDEX 1810.4
AC$CHROMATOGRAPHY: RETENTION_TIME 476.479 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C16H30O4Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 370.14519
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00dl-9711000000-595a58baf84bb73670ae
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  60 5 5
  61 8 8
  62 5 5
  63 14 14
  64 2 2
  65 3 3
  66 4 4
  67 4 4
  69 3 3
  70 7 7
  71 7 7
  72 21 21
  73 999 999
  74 90 90
  75 52 52
  76 6 6
  77 29 29
  78 7 7
  79 20 20
  80 1 1
  81 5 5
  82 1 1
  83 37 37
  84 5 5
  85 5 5
  86 1 1
  87 3 3
  88 1 1
  89 20 20
  90 5 5
  91 18 18
  92 4 4
  93 10 10
  94 1 1
  95 7 7
  96 1 1
  97 2 2
  98 3 3
  99 2 2
  101 1 1
  102 1 1
  103 12 12
  104 7 7
  105 23 23
  106 3 3
  107 17 17
  108 2 2
  109 18 18
  110 2 2
  111 3 3
  112 1 1
  113 1 1
  115 5 5
  116 1 1
  117 6 6
  118 2 2
  119 16 16
  120 2 2
  121 8 8
  122 2 2
  123 7 7
  124 1 1
  126 5 5
  127 1 1
  129 1 1
  131 11 11
  132 2 2
  133 31 31
  134 5 5
  135 18 18
  136 5 5
  137 75 75
  138 10 10
  139 3 3
  143 2 2
  145 2 2
  146 1 1
  147 31 31
  148 6 6
  149 14 14
  150 5 5
  151 6 6
  152 1 1
  153 1 1
  157 1 1
  159 1 1
  161 2 2
  162 1 1
  163 15 15
  164 7 7
  165 63 63
  166 12 12
  167 4 4
  177 4 4
  178 2 2
  179 14 14
  180 3 3
  181 3 3
  191 4 4
  192 3 3
  193 557 557
  194 84 84
  195 33 33
  196 4 4
  197 1 1
  205 1 1
  207 10 10
  208 2 2
  209 3 3
  210 1 1
  211 3 3
  221 2 2
  222 2 2
  223 53 53
  224 12 12
  225 5 5
  237 5 5
  238 1 1
  239 1 1
  251 1 1
  265 2 2
  266 1 1
  267 25 25
  268 6 6
  269 2 2
  279 1 1
  280 1 1
  281 20 20
  282 7 7
  283 3 3
  297 1 1
  310 2 2
  311 42 42
  312 17 17
  313 9 9
  314 2 2
  354 3 3
  355 49 49
  356 20 20
  357 9 9
  358 2 2
  369 6 6
  370 75 75
  371 26 26
  372 12 12
  373 2 2
//