ACCESSION: MSBNK-Osaka_Univ-OUF00239
RECORD_TITLE: Gentisic acid; GC-EI-TOF; MS; n TMS; RT:677.138 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$NAME: Gentistic acid
CH$NAME: Gentisic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₆O₄
CH$EXACT_MASS: 154.02661
CH$SMILES: Oc(c1)cc(C(O)=O)c(O)c1
CH$IUPAC: InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
CH$LINK: CAS 490-79-9
CH$LINK: CHEBI 17189
CH$LINK: CHEMSPIDER 3350
CH$LINK: KEGG C00628
CH$LINK: PUBCHEM CID:3469
CH$LINK: INCHIKEY WXTMDXOMEHJXQO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4060078

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$CHROMATOGRAPHY: RETENTION_INDEX 1768.109
AC$CHROMATOGRAPHY: RETENTION_TIME 677.138 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0a4i-0849000000-d6f7b541cabdb5e20dd6
PK$NUM_PEAK: 226
PK$PEAK: m/z int. rel.int.
  85 18 18
  86 3 3
  87 12 12
  88 4 4
  89 30 30
  90 11 11
  91 55 55
  92 9 9
  93 32 32
  94 4 4
  95 23 23
  96 5 5
  97 14 14
  98 3 3
  99 9 9
  100 1 1
  101 5 5
  102 6 6
  103 60 60
  104 39 39
  105 105 105
  106 14 14
  107 29 29
  108 5 5
  109 26 26
  110 5 5
  111 12 12
  112 3 3
  113 4 4
  114 1 1
  115 39 39
  116 8 8
  117 32 32
  118 7 7
  119 58 58
  120 11 11
  121 31 31
  122 8 8
  123 10 10
  124 2 2
  125 2 2
  126 8 8
  127 7 7
  128 5 5
  129 16 16
  130 2 2
  131 51 51
  132 12 12
  133 176 176
  134 33 33
  135 88 88
  136 13 13
  137 33 33
  138 5 5
  139 3 3
  140 1 1
  141 15 15
  142 3 3
  143 22 22
  144 3 3
  145 15 15
  146 5 5
  147 136 136
  148 27 27
  149 179 179
  150 31 31
  151 28 28
  152 6 6
  153 8 8
  154 1 1
  155 4 4
  157 9 9
  158 1 1
  159 5 5
  160 1 1
  161 21 21
  162 6 6
  163 54 54
  164 14 14
  165 24 24
  166 6 6
  167 16 16
  168 3 3
  169 4 4
  170 1 1
  171 1 1
  173 1 1
  175 3 3
  176 2 2
  177 21 21
  178 8 8
  179 36 36
  180 12 12
  181 16 16
  182 4 4
  183 3 3
  184 1 1
  185 1 1
  187 1 1
  188 1 1
  189 6 6
  190 2 2
  191 29 29
  192 12 12
  193 42 42
  194 12 12
  195 34 34
  196 16 16
  197 7 7
  198 2 2
  201 1 1
  203 3 3
  204 1 1
  205 5 5
  206 3 3
  207 38 38
  208 21 21
  209 37 37
  210 9 9
  211 7 7
  212 2 2
  213 1 1
  215 1 1
  217 2 2
  219 4 4
  220 2 2
  221 18 18
  222 8 8
  223 178 178
  224 51 51
  225 50 50
  226 11 11
  227 3 3
  233 3 3
  234 2 2
  235 5 5
  236 3 3
  237 38 38
  238 15 15
  239 17 17
  240 6 6
  241 4 4
  242 1 1
  243 1 1
  247 5 5
  248 3 3
  249 18 18
  250 6 6
  251 21 21
  252 9 9
  253 9 9
  254 4 4
  255 1 1
  261 1 1
  262 1 1
  263 13 13
  264 8 8
  265 31 31
  266 15 15
  267 125 125
  268 54 54
  269 20 20
  270 4 4
  271 1 1
  279 5 5
  280 4 4
  281 51 51
  282 50 50
  283 23 23
  284 8 8
  285 1 1
  295 1 1
  296 2 2
  297 55 55
  298 36 36
  299 27 27
  300 14 14
  301 4 4
  302 1 1
  303 1 1
  307 1 1
  308 1 1
  309 2 2
  310 1 1
  311 1 1
  312 1 1
  313 5 5
  314 5 5
  315 5 5
  316 2 2
  317 1 1
  318 1 1
  319 1 1
  320 1 1
  321 6 6
  322 8 8
  323 5 5
  324 3 3
  325 2 2
  326 1 1
  327 1 1
  336 1 1
  337 16 16
  338 30 30
  339 14 14
  340 6 6
  341 2 2
  347 1 1
  348 1 1
  349 1 1
  350 1 1
  351 1 1
  352 1 1
  353 6 6
  354 43 43
  355 999 999
  356 533 533
  357 230 230
  358 72 72
  359 17 17
  360 3 3
  369 1 1
  370 23 23
  371 16 16
  372 5 5
  373 1 1
//