ACCESSION: MSBNK-Osaka_Univ-OUF00045
RECORD_TITLE: Protocatechuic acid; GC-EI-TOF; MS; n TMS; RT:697.109 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: 3,4-dihydroxybenzoate
CH$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$LINK: CHEBI 36062 36241
CH$LINK: CHEMSPIDER 71
CH$LINK: KEGG C00230
CH$LINK: PUBCHEM CID:72
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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1814.618
AC$CHROMATOGRAPHY: RETENTION_TIME 697.109 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0006-0911000000-ca1452bfe34749c0d8c1
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
  85 7 7
  86 1 1
  87 5 5
  88 1 1
  89 21 21
  90 7 7
  91 21 21
  92 5 5
  93 12 12
  94 1 1
  95 9 9
  96 1 1
  97 3 3
  98 4 4
  99 3 3
  101 1 1
  102 2 2
  103 18 18
  104 8 8
  105 30 30
  106 4 4
  107 19 19
  108 3 3
  109 20 20
  110 2 2
  111 4 4
  112 1 1
  113 1 1
  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
  126 6 6
  127 1 1
  129 2 2
  131 16 16
  132 2 2
  133 47 47
  134 9 9
  135 26 26
  136 8 8
  137 99 99
  138 14 14
  139 5 5
  143 4 4
  145 3 3
  146 1 1
  147 41 41
  148 8 8
  149 20 20
  150 7 7
  151 9 9
  152 1 1
  153 1 1
  157 1 1
  159 1 1
  161 3 3
  162 1 1
  163 22 22
  164 11 11
  165 92 92
  166 23 23
  167 7 7
  168 1 1
  177 7 7
  178 3 3
  179 21 21
  180 4 4
  181 5 5
  182 1 1
  183 1 1
  189 1 1
  191 6 6
  192 5 5
  193 999 999
  194 155 155
  195 62 62
  196 9 9
  197 2 2
  205 2 2
  206 1 1
  207 18 18
  208 4 4
  209 6 6
  210 1 1
  211 5 5
  212 1 1
  221 3 3
  222 2 2
  223 79 79
  224 20 20
  225 8 8
  226 1 1
  235 1 1
  237 9 9
  238 2 2
  239 2 2
  251 2 2
  253 1 1
  265 4 4
  266 1 1
  267 34 34
  268 8 8
  269 3 3
  279 2 2
  280 1 1
  281 28 28
  282 10 10
  283 4 4
  284 1 1
  297 1 1
  310 1 1
  311 57 57
  312 28 28
  313 16 16
  314 5 5
  315 1 1
  354 2 2
  355 68 68
  356 35 35
  357 15 15
  358 4 4
  369 4 4
  370 108 108
  371 45 45
  372 21 21
  373 5 5
  374 1 1
//