ACCESSION: MSBNK-Waters-WA000868
RECORD_TITLE: 11-Nor-9-carboxy-Delta9-THC; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-00kb-1981000000-1b3c7454c76699cb2a2b
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  91 102 102
  93 141 141
  94 12 12
  95 208 208
  96 8 8
  101 8 8
  102 8 8
  105 8 8
  111 157 157
  114 12 12
  119 658 658
  120 16 16
  123 309 309
  129 27 27
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  136 8 8
  137 94 94
  147 106 106
  148 16 16
  153 8 8
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  162 31 31
  165 94 94
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  187 360 360
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  193 321 321
  194 43 43
  207 55 55
  211 43 43
  213 24 24
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  217 106 106
  218 20 20
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  228 31 31
  229 274 274
  231 157 157
  232 27 27
  234 12 12
  235 8 8
  243 51 51
  244 12 12
  249 12 12
  256 12 12
  257 235 235
  259 39 39
  262 12 12
  271 74 74
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  283 24 24
  285 31 31
  286 12 12
  299 999 999
  300 125 125
  309 24 24
  326 8 8
  327 290 290
  328 55 55
  345 74 74
  346 16 16
//