ACCESSION: MSBNK-Osaka_Univ-OUF00064
RECORD_TITLE: 4-HydroxyMandelic acid; GC-EI-TOF; MS; n TMS; RT:677.741 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$NAME: 4-HydroxyMandelate
CH$NAME: 4-HydroxyMandelic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₂O₄
CH$EXACT_MASS: 196.07356
CH$SMILES: CCOC(=O)C(O)c(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C10H12O4/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6,9,11-12H,2H2,1H3
CH$LINK: CAS 1198-84-1
CH$LINK: CHEMSPIDER 99912
CH$LINK: PUBCHEM CID:111357
CH$LINK: INCHIKEY VLOUFSKXRCPIQR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00887494

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$CHROMATOGRAPHY: RETENTION_INDEX 1769.490
AC$CHROMATOGRAPHY: RETENTION_TIME 677.741 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014i-0690000000-efd1e5e8855cabe76cf1
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
  85 6 6
  86 1 1
  87 7 7
  88 3 3
  89 21 21
  90 5 5
  91 36 36
  92 5 5
  93 6 6
  95 23 23
  96 3 3
  97 4 4
  99 2 2
  101 3 3
  102 5 5
  103 19 19
  104 9 9
  105 24 24
  106 3 3
  107 5 5
  108 1 1
  109 4 4
  111 2 2
  113 1 1
  115 11 11
  116 3 3
  117 18 18
  118 5 5
  119 14 14
  120 4 4
  121 9 9
  122 2 2
  123 6 6
  124 1 1
  125 1 1
  126 1 1
  129 1 1
  131 36 36
  132 8 8
  133 81 81
  134 12 12
  135 40 40
  136 7 7
  137 7 7
  138 1 1
  143 2 2
  145 6 6
  146 3 3
  147 271 271
  148 48 48
  149 41 41
  150 8 8
  151 52 52
  152 11 11
  153 4 4
  157 1 1
  159 2 2
  160 1 1
  161 23 23
  162 9 9
  163 39 39
  164 10 10
  165 6 6
  166 1 1
  167 1 1
  173 1 1
  174 1 1
  175 3 3
  176 3 3
  177 23 23
  178 17 17
  179 77 77
  180 14 14
  181 8 8
  182 2 2
  183 1 1
  189 1 1
  190 1 1
  191 12 12
  192 11 11
  193 97 97
  194 26 26
  195 10 10
  196 2 2
  197 1 1
  205 1 1
  206 7 7
  207 8 8
  208 2 2
  209 9 9
  210 2 2
  211 1 1
  219 2 2
  220 1 1
  221 5 5
  222 2 2
  223 6 6
  224 2 2
  225 3 3
  226 1 1
  235 3 3
  236 4 4
  237 23 23
  238 12 12
  239 4 4
  240 1 1
  249 1 1
  250 1 1
  251 29 29
  252 17 17
  253 10 10
  254 3 3
  255 1 1
  265 15 15
  266 11 11
  267 999 999
  268 289 289
  269 112 112
  270 22 22
  271 4 4
  281 3 3
  282 1 1
  295 1 1
  296 1 1
  340 2 2
  341 52 52
  342 37 37
  343 17 17
  344 6 6
  345 1 1
  369 12 12
  370 8 8
  371 3 3
//