ACCESSION: MSBNK-Waters-WA000869
RECORD_TITLE: 11-Nor-9-carboxy-Delta9-THC; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-002b-0149000000-53fec9df8e4d1a90516f
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  86 16 16
  89 16 16
  92 12 12
  95 16 16
  99 12 12
  105 8 8
  111 16 16
  119 82 82
  123 24 24
  140 8 8
  147 24 24
  161 27 27
  165 59 59
  181 47 47
  183 12 12
  187 8 8
  193 102 102
  194 12 12
  201 12 12
  207 16 16
  215 16 16
  217 16 16
  229 39 39
  231 31 31
  235 8 8
  243 20 20
  257 47 47
  258 8 8
  271 59 59
  281 27 27
  282 8 8
  285 8 8
  286 8 8
  299 717 717
  300 121 121
  301 12 12
  327 999 999
  328 200 200
  329 27 27
  341 16 16
  345 517 517
  346 86 86
//