ACCESSION: MSBNK-Osaka_Univ-OUF00134
RECORD_TITLE: Catechol; GC-EI-TOF; MS; n TMS; RT:453.678 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$NAME: Catechol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₆O₂
CH$EXACT_MASS: 110.03678
CH$SMILES: Oc(c1)c(O)ccc1
CH$IUPAC: InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
CH$LINK: CAS 120-80-9
CH$LINK: CHEBI 135158 18135
CH$LINK: CHEMSPIDER 13837760
CH$LINK: INCHIKEY YCIMNLLNPGFGHC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3020257

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$CHROMATOGRAPHY: RETENTION_INDEX 1315.413
AC$CHROMATOGRAPHY: RETENTION_TIME 453.678 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0udr-1950000000-16187bb35dcb40c26e78
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  85 28 28
  86 6 6
  87 34 34
  88 9 9
  89 58 58
  90 17 17
  91 163 163
  92 90 90
  93 40 40
  94 5 5
  95 24 24
  96 7 7
  97 12 12
  98 3 3
  99 7 7
  100 1 1
  101 11 11
  102 11 11
  103 78 78
  104 19 19
  105 108 108
  106 15 15
  107 40 40
  108 46 46
  109 16 16
  110 4 4
  111 7 7
  112 4 4
  113 9 9
  114 2 2
  115 53 53
  116 10 10
  117 28 28
  118 6 6
  119 32 32
  120 12 12
  121 25 25
  122 5 5
  123 8 8
  124 1 1
  125 1 1
  127 2 2
  129 4 4
  130 5 5
  131 88 88
  132 15 15
  133 96 96
  134 17 17
  135 79 79
  136 577 577
  137 118 118
  138 32 32
  139 5 5
  140 1 1
  141 2 2
  142 1 1
  143 7 7
  144 2 2
  145 11 11
  146 3 3
  147 118 118
  148 24 24
  149 91 91
  150 19 19
  151 635 635
  152 92 92
  153 33 33
  154 3 3
  155 2 2
  156 1 1
  157 3 3
  158 1 1
  159 2 2
  160 1 1
  161 15 15
  162 4 4
  163 28 28
  164 11 11
  165 16 16
  166 368 368
  167 64 64
  168 19 19
  169 4 4
  170 1 1
  175 1 1
  177 7 7
  178 2 2
  179 41 41
  180 9 9
  181 34 34
  182 12 12
  183 4 4
  191 1 1
  193 14 14
  194 3 3
  195 15 15
  196 3 3
  197 1 1
  207 3 3
  208 1 1
  209 15 15
  210 4 4
  211 1 1
  223 19 19
  224 4 4
  225 2 2
  237 12 12
  238 4 4
  239 454 454
  240 170 170
  241 57 57
  242 12 12
  243 2 2
  244 1 1
  245 4 4
  246 4 4
  247 4 4
  248 4 4
  249 5 5
  250 5 5
  251 2 2
  252 1 1
  253 3 3
  254 999 999
  255 242 242
  256 98 98
  257 16 16
  258 2 2
//