ACCESSION: MSBNK-Osaka_Univ-OUF00014
RECORD_TITLE: 2,3-Dihydroxybenzoic acid; GC-EI-TOF; MS; n TMS; RT:662.886 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$NAME: 2,3-Dihydroxybenzoate
CH$NAME: 2,3-Dihydroxybenzoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₆O₄
CH$EXACT_MASS: 154.02661
CH$SMILES: OC(=O)c(c1)c(O)c(O)cc1
CH$IUPAC: InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
CH$LINK: CAS 303-38-8
CH$LINK: CHEBI 18026 36654
CH$LINK: CHEMSPIDER 18
CH$LINK: KEGG C00196
CH$LINK: PUBCHEM CID:19
CH$LINK: INCHIKEY GLDQAMYCGOIJDV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70858712

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$CHROMATOGRAPHY: RETENTION_INDEX 1735.419
AC$CHROMATOGRAPHY: RETENTION_TIME 662.886 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0a4i-0924000000-1ed6156dbe82344d29af
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
  85 17 17
  86 3 3
  87 14 14
  88 7 7
  89 49 49
  90 11 11
  91 66 66
  92 15 15
  93 44 44
  94 7 7
  95 23 23
  96 5 5
  97 8 8
  98 14 14
  99 7 7
  100 1 1
  101 6 6
  102 8 8
  103 53 53
  104 21 21
  105 147 147
  106 18 18
  107 74 74
  108 10 10
  109 43 43
  110 7 7
  111 10 10
  112 2 2
  113 5 5
  114 1 1
  115 37 37
  116 8 8
  117 34 34
  118 10 10
  119 66 66
  120 12 12
  121 28 28
  122 10 10
  123 23 23
  124 3 3
  125 6 6
  126 12 12
  127 5 5
  128 5 5
  129 13 13
  130 2 2
  131 60 60
  132 12 12
  133 185 185
  134 29 29
  135 65 65
  136 19 19
  137 304 304
  138 43 43
  139 16 16
  140 1 1
  141 4 4
  142 1 1
  143 11 11
  144 1 1
  145 10 10
  146 3 3
  147 254 254
  148 46 46
  149 77 77
  150 13 13
  151 33 33
  152 6 6
  153 5 5
  154 1 1
  155 2 2
  157 3 3
  159 5 5
  160 4 4
  161 10 10
  162 6 6
  163 43 43
  164 18 18
  165 62 62
  166 22 22
  167 9 9
  168 2 2
  169 2 2
  171 1 1
  173 1 1
  174 1 1
  175 7 7
  176 4 4
  177 15 15
  178 8 8
  179 24 24
  180 6 6
  181 14 14
  182 4 4
  183 3 3
  184 1 1
  185 1 1
  187 1 1
  189 7 7
  190 5 5
  191 89 89
  192 21 21
  193 659 659
  194 106 106
  195 105 105
  196 29 29
  197 11 11
  198 2 2
  199 1 1
  203 2 2
  204 1 1
  205 7 7
  206 3 3
  207 48 48
  208 11 11
  209 20 20
  210 5 5
  211 16 16
  212 4 4
  213 2 2
  215 1 1
  217 1 1
  219 2 2
  220 1 1
  221 5 5
  222 3 3
  223 98 98
  224 24 24
  225 19 19
  226 4 4
  227 1 1
  233 2 2
  234 1 1
  235 3 3
  236 1 1
  237 17 17
  238 5 5
  239 4 4
  240 1 1
  241 1 1
  245 1 1
  247 4 4
  248 3 3
  249 165 165
  250 70 70
  251 28 28
  252 8 8
  253 8 8
  254 3 3
  255 2 2
  256 1 1
  257 1 1
  258 1 1
  259 1 1
  260 1 1
  261 3 3
  262 1 1
  263 10 10
  264 5 5
  265 94 94
  266 27 27
  267 84 84
  268 24 24
  269 10 10
  270 2 2
  279 2 2
  280 2 2
  281 9 9
  282 12 12
  283 6 6
  284 2 2
  295 1 1
  297 3 3
  298 1 1
  299 1 1
  309 1 1
  311 1 1
  312 1 1
  323 1 1
  324 1 1
  325 1 1
  326 1 1
  339 1 1
  353 10 10
  354 29 29
  355 999 999
  356 368 368
  357 178 178
  358 43 43
  359 10 10
  360 2 2
  370 6 6
  371 2 2
  372 1 1
//