MassBank Record: MSBNK-BAFG-CSL23111018552
ACCESSION: MSBNK-BAFG-CSL23111018552
RECORD_TITLE: Dronabinol; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-00ou-9300000000-f71ade9f6d8bd9d5031a
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
37.0073 2.1 49
38.0016 0.6 14
38.0142 2.3 53
39.0224 19.2 450
41.0381 29.2 684
43.0166 1.5 35
43.054 3.8 89
50.0165 0.4 9
51.0216 4.4 103
53.0379 3.5 82
55.0168 3.1 72
55.0532 3.2 75
65.0373 12.3 288
66.0455 0.6 14
67.0536 11.1 260
68.9959 0.6 14
69.0324 0.8 18
69.0685 1.8 42
77.0378 42.6 999
78.046 2 46
79.0529 20.6 483
80.0596 0.7 16
81.0323 0.7 16
81.0688 8.1 189
83.0122 1.3 30
89.0383 1.3 30
90.0449 0.9 21
91.0531 30.1 705
93.0681 2.6 60
94.0415 0.9 21
95.0489 4.3 100
102.044 0.5 11
103.0533 4 93
104.0588 0.8 18
105.0441 0.8 18
105.0691 6.3 147
107.0475 6.9 161
107.085 1.5 35
108.0556 2.3 53
109.0638 0.9 21
115.0534 10 234
116.0586 1 23
117.0681 1.8 42
119.0504 0.7 16
119.0858 0.7 16
121.0646 0.7 16
123.042 6.2 145
127.0518 2.1 49
128.0608 6.1 143
129.0683 2.3 53
131.0469 3.5 82
133.0632 0.8 18
136.0506 1.1 25
137.0604 0.8 18
141.0695 3.4 79
142.0758 0.6 14
144.0555 1.1 25
145.0633 1 23
147.0426 2.1 49
152.0561 0.8 18
153.0699 1.2 28
155.0826 0.7 16
157.0667 0.4 9
160.0505 2.4 56
161.0593 1.7 39
165.0693 0.9 21
168.0545 0.9 21
169.0695 0.5 11
173.0576 1.6 37
174.0673 1.4 32
175.0763 0.7 16
181.0642 0.8 18
186.0644 0.8 18
187.0731 1.5 35
//