ACCESSION: MSBNK-Osaka_Univ-OUF00090
RECORD_TITLE: Acetaminophen glucuronide; GC-EI-TOF; MS; n TMS; RT:1035.611 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$NAME: Acetaminophen glucuronide
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₄H₁₇NO₈
CH$EXACT_MASS: 327.09542
CH$SMILES: CC(=O)Nc(c2)ccc(c2)OC(O1)C(O)C(O)C(O)C(C(O)=O)1
CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
CH$LINK: CAS 16110-10-4
CH$LINK: CHEBI 32636
CH$LINK: CHEMSPIDER 75744
CH$LINK: PUBCHEM CID:83944
CH$LINK: INCHIKEY IPROLSVTVHAQLE-BYNIDDHOSA-N
CH$LINK: COMPTOX DTXSID30936449

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$CHROMATOGRAPHY: RETENTION_INDEX 2805.866
AC$CHROMATOGRAPHY: RETENTION_TIME 1035.611 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00kb-0961000000-dcaaa03ec12ac3e8bc7b
PK$NUM_PEAK: 303
PK$PEAK: m/z int. rel.int.
  85 26 26
  86 13 13
  87 19 19
  88 7 7
  89 30 30
  90 15 15
  91 43 43
  92 15 15
  93 48 48
  94 9 9
  95 37 37
  96 10 10
  97 17 17
  98 7 7
  99 39 39
  100 14 14
  101 64 64
  102 17 17
  103 123 123
  104 25 25
  105 78 78
  106 16 16
  107 16 16
  108 31 31
  109 24 24
  110 5 5
  111 22 22
  112 5 5
  113 21 21
  114 43 43
  115 55 55
  116 396 396
  117 146 146
  118 43 43
  119 31 31
  120 11 11
  121 11 11
  122 4 4
  123 20 20
  124 3 3
  125 13 13
  126 4 4
  127 20 20
  128 7 7
  129 249 249
  130 37 37
  131 104 104
  132 28 28
  133 288 288
  134 380 380
  135 78 78
  136 16 16
  137 13 13
  138 3 3
  139 4 4
  140 5 5
  141 30 30
  142 16 16
  143 249 249
  144 40 40
  145 28 28
  146 30 30
  147 999 999
  148 170 170
  149 144 144
  150 32 32
  151 28 28
  152 12 12
  153 39 39
  154 9 9
  155 8 8
  156 8 8
  157 34 34
  158 17 17
  159 15 15
  160 7 7
  161 13 13
  162 49 49
  163 33 33
  164 23 23
  165 44 44
  166 20 20
  167 12 12
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  170 89 89
  171 63 63
  172 12 12
  173 13 13
  174 13 13
  175 14 14
  176 11 11
  177 12 12
  178 11 11
  179 15 15
  180 68 68
  181 37 37
  182 12 12
  183 12 12
  184 6 6
  185 33 33
  186 12 12
  187 9 9
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  189 66 66
  190 30 30
  191 66 66
  192 37 37
  193 17 17
  194 7 7
  195 7 7
  196 2 2
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  212 3 3
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  214 3 3
  215 15 15
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  218 86 86
  219 57 57
  220 26 26
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  222 176 176
  223 189 189
  224 41 41
  225 13 13
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  230 9 9
  231 29 29
  232 30 30
  233 13 13
  234 13 13
  235 4 4
  236 25 25
  237 14 14
  238 6 6
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  240 1 1
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  244 16 16
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  252 3 3
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  261 11 11
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  281 73 73
  282 27 27
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  301 1 1
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  325 1 1
  326 1 1
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  390 2 2
  391 1 1
  392 1 1
  393 1 1
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  402 1 1
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  411 1 1
  418 1 1
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  439 1 1
  448 1 1
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  450 1 1
  463 5 5
  464 27 27
  465 19 19
  466 10 10
  467 4 4
  490 4 4
  491 2 2
  492 5 5
  493 3 3
//