MassBank Record: MSBNK-Waters-WA000882
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
//