ACCESSION: MSBNK-Osaka_Univ-OUF00418
RECORD_TITLE: Phenoxyacetic acid; GC-EI-TOF; MS; n TMS; RT:516.121 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$NAME: Phenoxyacetic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈H₈O₃
CH$EXACT_MASS: 152.04734
CH$SMILES: OC(=O)COc(c1)cccc1
CH$IUPAC: InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
CH$LINK: CAS 122-59-8
CH$LINK: CHEBI 8075
CH$LINK: CHEMSPIDER 18107
CH$LINK: KEGG C02181
CH$LINK: PUBCHEM CID:19188
CH$LINK: INCHIKEY LCPDWSOZIOUXRV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9025873

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$CHROMATOGRAPHY: RETENTION_INDEX 1429.477
AC$CHROMATOGRAPHY: RETENTION_TIME 516.121 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00ku-3910000000-809db140994c447b1314
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  85 16 16
  86 2 2
  87 12 12
  88 73 73
  89 138 138
  90 29 29
  91 946 946
  92 91 91
  93 107 107
  94 60 60
  95 129 129
  96 12 12
  97 13 13
  98 3 3
  99 4 4
  100 3 3
  101 105 105
  102 14 14
  103 31 31
  104 11 11
  105 133 133
  106 26 26
  107 100 100
  108 14 14
  109 20 20
  110 2 2
  111 3 3
  115 9 9
  116 74 74
  117 143 143
  118 20 20
  119 18 18
  120 8 8
  121 59 59
  122 8 8
  123 23 23
  124 3 3
  125 2 2
  129 8 8
  130 14 14
  131 15 15
  132 2 2
  133 17 17
  134 14 14
  135 999 999
  136 164 164
  137 105 105
  138 13 13
  139 3 3
  145 4 4
  146 2 2
  147 39 39
  148 17 17
  149 77 77
  150 14 14
  151 198 198
  152 38 38
  153 34 34
  154 5 5
  155 2 2
  161 45 45
  162 10 10
  163 463 463
  164 84 84
  165 846 846
  166 136 136
  167 44 44
  168 5 5
  170 1 1
  171 1 1
  172 1 1
  175 1 1
  177 2 2
  179 39 39
  180 7 7
  181 258 258
  182 55 55
  183 16 16
  184 2 2
  191 1 1
  193 1 1
  196 1 1
  207 1 1
  209 64 64
  210 13 13
  211 4 4
  224 545 545
  225 95 95
  226 29 29
  227 3 3
//