ACCESSION: MSBNK-Osaka_Univ-OUF00184
RECORD_TITLE: DL-3,4-Dihydroxymandelic acid; GC-EI-TOF; MS; n TMS; RT:735.394 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$NAME: DL-3,4-Dihydroxymandelic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈H₈O₅
CH$EXACT_MASS: 184.03717
CH$SMILES: OC(=O)C(O)c(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)
CH$LINK: CAS 775-01-9
CH$LINK: CHEMSPIDER 77371
CH$LINK: KEGG C05580 C07470
CH$LINK: PUBCHEM CID:85782
CH$LINK: INCHIKEY RGHMISIYKIHAJW-UHFFFAOYSA-N

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$CHROMATOGRAPHY: RETENTION_INDEX 1907.227
AC$CHROMATOGRAPHY: RETENTION_TIME 735.394 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0a4i-0629000000-ae329bc0399bdead30ee
PK$NUM_PEAK: 180
PK$PEAK: m/z int. rel.int.
  85 5 5
  86 1 1
  87 10 10
  88 2 2
  89 10 10
  90 5 5
  91 24 24
  92 5 5
  93 7 7
  94 1 1
  95 4 4
  97 1 1
  99 3 3
  101 5 5
  102 6 6
  103 24 24
  104 7 7
  105 25 25
  106 2 2
  107 4 4
  109 3 3
  111 1 1
  113 2 2
  115 19 19
  116 5 5
  117 30 30
  118 7 7
  119 20 20
  120 4 4
  121 6 6
  122 1 1
  123 1 1
  127 1 1
  128 1 1
  129 5 5
  130 1 1
  131 64 64
  132 11 11
  133 83 83
  134 12 12
  135 32 32
  136 6 6
  137 12 12
  138 1 1
  140 1 1
  143 3 3
  145 7 7
  146 4 4
  147 459 459
  148 75 75
  149 53 53
  150 9 9
  151 8 8
  152 1 1
  157 1 1
  159 3 3
  160 1 1
  161 12 12
  162 5 5
  163 12 12
  164 4 4
  165 16 16
  166 4 4
  167 3 3
  173 1 1
  174 1 1
  175 5 5
  176 3 3
  177 23 23
  178 24 24
  179 31 31
  180 7 7
  181 5 5
  182 1 1
  183 1 1
  189 4 4
  190 3 3
  191 19 19
  192 14 14
  193 91 91
  194 17 17
  195 12 12
  196 3 3
  197 1 1
  203 2 2
  204 1 1
  205 5 5
  206 21 21
  207 21 21
  208 6 6
  209 10 10
  210 3 3
  211 1 1
  217 1 1
  219 8 8
  220 2 2
  221 13 13
  222 4 4
  223 15 15
  224 5 5
  225 2 2
  233 3 3
  234 1 1
  235 9 9
  236 4 4
  237 18 18
  238 4 4
  239 3 3
  240 1 1
  249 6 6
  250 2 2
  251 46 46
  252 13 13
  253 9 9
  254 3 3
  263 1 1
  264 4 4
  265 31 31
  266 10 10
  267 73 73
  268 23 23
  269 10 10
  270 2 2
  279 6 6
  280 5 5
  281 47 47
  282 16 16
  283 7 7
  284 2 2
  292 1 1
  293 1 1
  294 8 8
  295 57 57
  296 15 15
  297 7 7
  298 1 1
  307 1 1
  309 2 2
  310 1 1
  311 2 2
  323 1 1
  324 1 1
  325 7 7
  326 3 3
  327 1 1
  339 11 11
  340 7 7
  341 9 9
  342 3 3
  352 1 1
  353 15 15
  354 60 60
  355 999 999
  356 374 374
  357 171 171
  358 44 44
  359 11 11
  360 2 2
  368 1 1
  369 3 3
  381 3 3
  382 1 1
  383 2 2
  384 4 4
  385 1 1
  428 5 5
  429 35 35
  430 24 24
  431 12 12
  432 4 4
  433 1 1
  456 1 1
  457 13 13
  458 8 8
  459 3 3
  460 1 1
  471 1 1
  472 8 8
  473 5 5
  474 2 2
//