ACCESSION: MSBNK-Waters-WA000867
RECORD_TITLE: 11-Nor-9-carboxy-Delta9-THC; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: 11-Nor-9-carboxy-Delta9-THC
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₈O₄
CH$EXACT_MASS: 344.19876
CH$SMILES: CCCCCc(c3)cc(O1)c(c(O)3)C([H])(C=2)C([H])(CCC(C(O)=O)2)C(C)(C)1
CH$IUPAC: InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15-,16-/m1/s1
CH$LINK: CAS 56354-06-4
CH$LINK: INCHIKEY YOVRGSHRZRJTLZ-HZPDHXFCSA-N
CH$LINK: COMPTOX DTXSID20204907

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 19.300 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V, 90 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-07i6-1910000000-8c01d718b613646a396c
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
  81 239 239
  82 31 31
  85 8 8
  89 8 8
  91 427 427
  93 259 259
  95 404 404
  96 8 8
  97 39 39
  103 8 8
  105 525 525
  106 12 12
  107 368 368
  108 24 24
  109 161 161
  110 24 24
  111 137 137
  112 8 8
  115 24 24
  116 16 16
  117 235 235
  118 71 71
  119 936 936
  121 137 137
  123 999 999
  124 35 35
  125 8 8
  126 12 12
  128 24 24
  129 39 39
  130 24 24
  131 114 114
  133 407 407
  135 78 78
  136 31 31
  137 259 259
  141 90 90
  142 24 24
  143 129 129
  145 165 165
  146 27 27
  147 196 196
  148 20 20
  149 55 55
  152 8 8
  154 12 12
  155 27 27
  157 47 47
  158 43 43
  159 153 153
  160 71 71
  161 713 713
  162 24 24
  163 82 82
  164 20 20
  165 137 137
  167 24 24
  168 8 8
  169 74 74
  170 8 8
  171 39 39
  173 118 118
  174 31 31
  175 35 35
  176 8 8
  177 47 47
  178 16 16
  179 8 8
  181 20 20
  182 24 24
  183 51 51
  185 74 74
  186 24 24
  187 404 404
  188 63 63
  189 71 71
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  191 20 20
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  194 102 102
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  196 47 47
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  202 43 43
  205 16 16
  206 16 16
  207 74 74
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  210 35 35
  211 43 43
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  214 12 12
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  218 39 39
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  227 55 55
  228 47 47
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  230 16 16
  231 176 176
  232 16 16
  233 20 20
  234 8 8
  239 12 12
  243 149 149
  245 27 27
  248 12 12
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  258 20 20
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  271 24 24
  273 8 8
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  285 47 47
  299 110 110
  300 20 20
  313 8 8
  339 8 8
  345 35 35
  346 8 8
  355 8 8
  362 12 12
  367 8 8
//