ACCESSION: MSBNK-Waters-WA000882
RECORD_TITLE: 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$NAME: Delta9-THC
CH$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 75 V, 90 V

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

PK$SPLASH: splash10-052r-2960000000-7ced45b2c3360a27d887
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  86 35 35
  90 20 20
  92 157 157
  93 372 372
  99 121 121
  107 525 525
  114 51 51
  116 12 12
  118 20 20
  126 20 20
  128 8 8
  129 24 24
  130 31 31
  135 999 999
  136 309 309
  140 8 8
  162 12 12
  166 8 8
  170 8 8
  171 27 27
  172 8 8
  177 172 172
  179 8 8
  191 12 12
  206 43 43
  212 16 16
  215 16 16
  219 8 8
  221 67 67
  222 63 63
  235 141 141
  236 35 35
  240 20 20
  241 16 16
  247 396 396
  255 27 27
  256 24 24
  259 298 298
  260 86 86
  266 24 24
  268 20 20
  275 20 20
  279 290 290
  280 8 8
  282 27 27
  291 8 8
  295 8 8
  297 47 47
  299 31 31
  308 20 20
  310 8 8
  311 8 8
  312 51 51
  315 8 8
  317 12 12
  318 8 8
//