ACCESSION: MSBNK-Osaka_Univ-OUF00067
RECORD_TITLE: 4-Hydroxyphenylacetic acid; GC-EI-TOF; MS; n TMS; RT:619.344 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$NAME: 4-Hydroxyphenylacetic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈H₈O₃
CH$EXACT_MASS: 152.04734
CH$SMILES: OC(=O)Cc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
CH$LINK: CAS 156-38-7
CH$LINK: CHEBI 18101
CH$LINK: CHEMSPIDER 124
CH$LINK: KEGG C00642
CH$LINK: PUBCHEM CID:127
CH$LINK: INCHIKEY XQXPVVBIMDBYFF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5059745

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$CHROMATOGRAPHY: RETENTION_INDEX 1638.849
AC$CHROMATOGRAPHY: RETENTION_TIME 619.344 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-03fs-1930000000-80c21819072fb01958dc
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
  85 35 35
  86 7 7
  87 22 22
  88 16 16
  89 267 267
  90 151 151
  91 100 100
  92 14 14
  93 22 22
  94 2 2
  95 23 23
  96 4 4
  97 10 10
  98 2 2
  99 11 11
  100 1 1
  101 11 11
  102 20 20
  103 88 88
  104 63 63
  105 119 119
  106 22 22
  107 43 43
  108 6 6
  109 18 18
  110 3 3
  111 9 9
  112 1 1
  113 3 3
  115 24 24
  116 10 10
  117 120 120
  118 25 25
  119 43 43
  120 8 8
  121 35 35
  122 6 6
  123 14 14
  125 3 3
  126 2 2
  128 2 2
  129 2 2
  130 3 3
  131 45 45
  132 10 10
  133 227 227
  134 40 40
  135 152 152
  136 24 24
  137 31 31
  138 4 4
  139 2 2
  141 1 1
  143 9 9
  144 2 2
  145 32 32
  146 10 10
  147 323 323
  148 74 74
  149 318 318
  150 52 52
  151 26 26
  152 4 4
  153 2 2
  154 2 2
  155 1 1
  156 2 2
  157 2 2
  158 2 2
  159 6 6
  160 3 3
  161 90 90
  162 27 27
  163 288 288
  164 785 785
  165 144 144
  166 38 38
  167 6 6
  168 1 1
  169 1 1
  173 1 1
  175 11 11
  176 7 7
  177 122 122
  178 37 37
  179 999 999
  180 169 169
  181 51 51
  182 6 6
  183 2 2
  189 2 2
  190 2 2
  191 117 117
  192 21 21
  193 30 30
  194 7 7
  195 9 9
  196 2 2
  199 1 1
  203 1 1
  204 1 1
  205 3 3
  206 23 23
  207 13 13
  208 19 19
  209 30 30
  210 9 9
  211 6 6
  212 1 1
  217 1 1
  219 4 4
  220 1 1
  221 9 9
  222 3 3
  223 7 7
  224 7 7
  225 46 46
  226 17 17
  227 7 7
  228 1 1
  229 1 1
  231 1 1
  233 1 1
  235 5 5
  236 5 5
  237 34 34
  238 12 12
  239 5 5
  240 1 1
  242 1 1
  245 1 1
  246 1 1
  249 4 4
  250 1 1
  251 6 6
  252 408 408
  253 162 162
  254 68 68
  255 19 19
  256 4 4
  265 17 17
  266 6 6
  267 6 6
  268 2 2
  269 1 1
  271 1 1
  273 1 1
  274 1 1
  278 1 1
  279 3 3
  280 7 7
  281 275 275
  282 73 73
  283 29 29
  284 6 6
  285 1 1
  286 2 2
  294 1 1
  295 6 6
  296 294 294
  297 83 83
  298 32 32
  299 8 8
  300 2 2
  301 1 1
  324 1 1
  429 1 1
//