MassBank Record: MSBNK-BAFG-CSL23111018551
ACCESSION: MSBNK-BAFG-CSL23111018551
RECORD_TITLE: Dronabinol; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Dronabinol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C21H30O2
CH$EXACT_MASS: 314.2246
CH$SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O
CH$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
CH$LINK: CAS
1972-08-3
CH$LINK: INCHIKEY
CYQFCXCEBYINGO-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.589 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004l-9400000000-1d358c64773b7d95970c
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
37.0067 1.3 31
38.0145 1.4 34
39.0224 14.4 350
41.0384 29.6 721
43.0174 1.2 29
43.0537 5.7 138
51.0233 3.1 75
53.0369 3.1 75
55.0176 4.1 99
55.0531 3.8 92
57.0679 0.6 14
65.0377 10.4 253
66.0461 0.5 12
67.0533 18 438
68.9967 0.5 12
69.0315 1.7 41
69.0689 4.9 119
77.0377 41 999
78.045 1.5 36
79.0531 23.8 579
80.0601 0.6 14
81.0312 1.4 34
81.0685 13.1 319
83.0112 1 24
89.0375 0.5 12
91.053 34.1 830
92.0616 0.5 12
93.0339 0.6 14
93.0684 5.6 136
94.0414 0.6 14
95.0479 8.2 199
95.0836 0.9 21
103.052 4.1 99
104.0606 0.8 19
105.0388 1.4 34
105.0695 8.6 209
107.0472 8.1 197
107.0842 1.8 43
108.0552 3.2 77
109.0651 1.8 43
109.1 0.7 17
115.0532 6.9 168
116.0606 1.4 34
117.0686 2.3 56
119.0461 0.5 12
119.0844 1.4 34
121.0633 1.8 43
121.1013 1 24
123.0424 17.1 416
124.0475 0.4 9
127.0533 1.7 41
128.0604 4.4 107
129.0711 2.7 65
130.0756 0.6 14
131.0475 2.1 51
131.0833 0.9 21
132.0564 1.1 26
133.0624 0.8 19
136.0487 2.3 56
137.0569 1.5 36
141.0692 3.5 85
142.0744 0.9 21
143.0827 0.6 14
144.0564 1.8 43
145.0639 1.6 38
147.0419 2.5 60
147.0782 0.8 19
152.0596 0.8 19
153.0703 0.6 14
155.0612 0.6 14
155.0828 1.7 41
157.0627 0.9 21
158.0736 0.8 19
159.0418 0.5 12
159.0777 0.5 12
160.05 3.5 85
161.0574 3.1 75
165.0673 0.6 14
169.0616 0.6 14
173.0602 3.4 82
174.0667 3.3 80
175.0767 1.7 41
178.0733 0.7 17
181.0756 0.6 14
186.067 0.6 14
187.0758 3.7 90
188.0835 0.7 17
193.1193 0.9 21
//