ACCESSION: MSBNK-Waters-WA000880
RECORD_TITLE: 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$NAME: Delta9-THC
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₃₀O₂
CH$EXACT_MASS: 314.22458
CH$SMILES: CCCCCc(c3)cc(O1)c(c(O)3)C([H])(C=2)C([H])(CCC(C)2)C(C)(C)1
CH$IUPAC: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1
CH$LINK: CAS 1972-08-3
CH$LINK: INCHIKEY CYQFCXCEBYINGO-IAGOWNOFSA-N
CH$LINK: COMPTOX DTXSID6021327

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 19.010 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$SPLASH: splash10-014i-3739000000-2876d1b4d8335d374e1d
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  81 165 165
  85 47 47
  86 16 16
  89 27 27
  93 133 133
  94 16 16
  96 20 20
  99 67 67
  101 12 12
  103 16 16
  107 20 20
  108 8 8
  109 8 8
  113 8 8
  114 8 8
  117 16 16
  123 27 27
  126 27 27
  131 12 12
  135 360 360
  140 16 16
  152 8 8
  155 8 8
  159 24 24
  161 12 12
  166 12 12
  170 8 8
  171 20 20
  174 12 12
  181 157 157
  182 31 31
  184 8 8
  190 12 12
  193 98 98
  194 27 27
  207 63 63
  222 24 24
  235 20 20
  239 12 12
  240 8 8
  245 8 8
  247 24 24
  259 176 176
  260 20 20
  266 12 12
  268 16 16
  284 12 12
  293 20 20
  304 12 12
  315 999 999
  316 106 106
  317 8 8
  321 12 12
//