ACCESSION: MSBNK-Kazusa-KZ000008
RECORD_TITLE: 4-Hydroxyphenylacetic acid; GC-EI-TOF; MS; 2 TMS; BP:179
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01416_P000151

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: KEGG C00642
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1780.6
AC$CHROMATOGRAPHY: RETENTION_TIME 831.863 sec

MS$FOCUSED_ION: BASE_PEAK 179
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-01ta-1930000000-57c9e8ddaa10569055aa
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
  82 53 53
  83 29 29
  84 10 10
  85 31 31
  86 6 6
  87 21 21
  88 13 13
  89 289 289
  90 151 151
  91 110 110
  92 14 14
  93 22 22
  94 3 3
  95 22 22
  96 4 4
  97 7 7
  98 2 2
  99 9 9
  100 1 1
  101 9 9
  102 22 22
  103 92 92
  104 65 65
  105 123 123
  106 20 20
  107 43 43
  108 5 5
  109 18 18
  110 2 2
  111 7 7
  112 1 1
  113 2 2
  114 1 1
  115 22 22
  116 7 7
  117 98 98
  118 18 18
  119 39 39
  120 8 8
  121 32 32
  122 5 5
  123 10 10
  124 2 2
  125 2 2
  126 1 1
  127 1 1
  128 1 1
  129 3 3
  130 3 3
  131 40 40
  132 8 8
  133 166 166
  134 29 29
  135 139 139
  136 22 22
  137 28 28
  138 4 4
  139 2 2
  141 1 1
  143 7 7
  144 2 2
  145 27 27
  146 7 7
  147 282 282
  148 62 62
  149 271 271
  150 42 42
  151 20 20
  152 3 3
  153 2 2
  154 1 1
  155 1 1
  156 1 1
  157 2 2
  158 1 1
  159 5 5
  160 3 3
  161 95 95
  162 26 26
  163 290 290
  164 679 679
  165 127 127
  166 32 32
  167 4 4
  173 1 1
  175 9 9
  176 5 5
  177 110 110
  178 37 37
  179 999 999
  180 161 161
  181 45 45
  182 5 5
  183 1 1
  189 2 2
  190 3 3
  191 102 102
  192 18 18
  193 26 26
  194 5 5
  195 6 6
  196 1 1
  197 1 1
  204 1 1
  205 2 2
  206 19 19
  207 10 10
  208 16 16
  209 25 25
  210 8 8
  211 5 5
  212 1 1
  219 2 2
  220 1 1
  221 6 6
  222 3 3
  223 5 5
  224 3 3
  225 40 40
  226 15 15
  227 5 5
  228 1 1
  233 1 1
  235 4 4
  236 4 4
  237 29 29
  238 9 9
  239 4 4
  240 1 1
  249 2 2
  250 1 1
  251 8 8
  252 398 398
  253 156 156
  254 62 62
  255 15 15
  256 3 3
  265 13 13
  266 5 5
  267 4 4
  268 1 1
  269 1 1
  271 1 1
  272 1 1
  273 1 1
  274 1 1
  279 2 2
  280 13 13
  281 289 289
  282 72 72
  283 29 29
  284 5 5
  285 1 1
  295 14 14
  296 238 238
  297 60 60
  298 22 22
  299 3 3
//