ACCESSION: MSBNK-Waters-WA000881
RECORD_TITLE: 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$NAME: Delta9-THC
CH$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 60 V

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

PK$SPLASH: splash10-052u-4980000000-58fdfa4b407cffb39dbe
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  85 94 94
  86 47 47
  90 31 31
  92 20 20
  93 960 960
  99 172 172
  100 43 43
  102 16 16
  103 12 12
  105 27 27
  107 454 454
  114 204 204
  115 16 16
  116 12 12
  118 16 16
  124 24 24
  125 20 20
  126 24 24
  128 20 20
  129 27 27
  132 39 39
  135 999 999
  136 188 188
  137 255 255
  139 27 27
  149 12 12
  151 55 55
  152 31 31
  153 8 8
  163 31 31
  167 31 31
  169 27 27
  171 82 82
  172 12 12
  174 20 20
  177 165 165
  179 31 31
  197 16 16
  200 16 16
  206 55 55
  208 24 24
  212 47 47
  215 43 43
  218 47 47
  220 47 47
  221 176 176
  222 106 106
  226 12 12
  228 20 20
  234 125 125
  235 266 266
  236 39 39
  239 12 12
  242 67 67
  244 12 12
  247 341 341
  248 8 8
  249 12 12
  251 8 8
  254 16 16
  255 27 27
  256 27 27
  259 407 407
  260 98 98
  266 31 31
  267 20 20
  268 8 8
  275 31 31
  279 208 208
  280 59 59
  281 121 121
  285 8 8
  287 16 16
  294 27 27
  296 31 31
  297 27 27
  299 39 39
  300 8 8
  302 8 8
  310 16 16
  312 67 67
  314 8 8
  315 67 67
//