ACCESSION: MSBNK-Kazusa-KZ000101
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_05395_P000031

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 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 827.779 sec

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

PK$SPLASH: splash10-0h01-0940000000-a14203384331e709252f
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
  82 14 14
  83 13 13
  84 1 1
  85 15 15
  86 2 2
  87 10 10
  88 7 7
  89 135 135
  90 84 84
  91 42 42
  92 4 4
  93 6 6
  94 1 1
  95 10 10
  96 2 2
  97 3 3
  98 1 1
  99 6 6
  101 6 6
  102 12 12
  103 47 47
  104 40 40
  105 56 56
  106 10 10
  107 23 23
  108 2 2
  109 9 9
  110 1 1
  111 3 3
  113 1 1
  115 11 11
  116 5 5
  117 67 67
  118 15 15
  119 25 25
  120 5 5
  121 18 18
  122 3 3
  123 7 7
  124 1 1
  125 1 1
  129 1 1
  130 2 2
  131 27 27
  132 6 6
  133 162 162
  134 29 29
  135 72 72
  136 14 14
  137 17 17
  138 2 2
  139 1 1
  140 1 1
  141 1 1
  143 5 5
  144 1 1
  145 15 15
  146 5 5
  147 251 251
  148 57 57
  149 178 178
  150 33 33
  151 13 13
  152 2 2
  153 1 1
  155 1 1
  156 1 1
  157 2 2
  158 1 1
  159 4 4
  160 2 2
  161 50 50
  162 17 17
  163 207 207
  164 574 574
  165 110 110
  166 29 29
  167 4 4
  168 1 1
  175 6 6
  176 5 5
  177 96 96
  178 27 27
  179 999 999
  180 181 181
  181 55 55
  182 6 6
  183 1 1
  189 2 2
  190 2 2
  191 78 78
  192 15 15
  193 24 24
  194 6 6
  195 6 6
  196 2 2
  197 1 1
  203 1 1
  204 1 1
  205 3 3
  206 21 21
  207 10 10
  208 16 16
  209 13 13
  210 6 6
  211 5 5
  212 2 2
  213 1 1
  219 3 3
  220 2 2
  221 5 5
  222 4 4
  223 6 6
  224 2 2
  225 35 35
  226 19 19
  227 6 6
  228 2 2
  229 1 1
  230 1 1
  233 1 1
  234 1 1
  235 2 2
  236 4 4
  237 26 26
  238 13 13
  239 5 5
  240 1 1
  249 1 1
  250 1 1
  251 4 4
  252 349 349
  253 167 167
  254 77 77
  255 19 19
  256 4 4
  257 1 1
  265 6 6
  266 10 10
  267 5 5
  268 2 2
  269 1 1
  270 1 1
  271 1 1
  272 1 1
  273 2 2
  274 2 2
  275 1 1
  276 1 1
  277 1 1
  278 1 1
  279 2 2
  280 8 8
  281 263 263
  282 76 76
  283 32 32
  284 7 7
  285 2 2
  286 1 1
  295 17 17
  296 292 292
  297 89 89
  298 36 36
  299 6 6
  300 1 1
//