ACCESSION: MSBNK-Athens_Univ-AU158305
RECORD_TITLE: delta9-Tetrahydrocannabinol; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1583
CH$NAME: delta9-Tetrahydrocannabinol
CH$NAME: 6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H30O2
CH$EXACT_MASS: 314.2245802
CH$SMILES: CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)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$LINK: PUBCHEM
CID:2978
CH$LINK: INCHIKEY
CYQFCXCEBYINGO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2872
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.793 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 315.2353
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-00di-0900000000-c6fb9a41d1749dc5324c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0557 C9H7+ 1 115.0542 13.1
119.0866 C9H11+ 1 119.0855 8.79
121.0659 C8H9O+ 1 121.0648 8.89
123.0446 C7H7O2+ 1 123.0441 4.37
124.0494 C7H8O2+ 1 124.0519 -19.88
128.0642 C10H8+ 1 128.0621 16.49
129.069 C10H9+ 1 129.0699 -6.65
131.085 C10H11+ 1 131.0855 -3.99
133.1019 C10H13+ 1 133.1012 5.37
135.0456 C8H7O2+ 1 135.0441 11.38
135.0802 C9H11O+ 1 135.0804 -1.6
135.1177 C10H15+ 1 135.1168 6.78
136.0522 C8H8O2+ 1 136.0519 2.34
137.0612 C8H9O2+ 1 137.0597 10.9
143.0888 C11H11+ 1 143.0855 22.87
145.1004 C11H13+ 1 145.1012 -5.05
147.0453 C9H7O2+ 1 147.0441 8.22
149.0614 C9H9O2+ 1 149.0597 11.18
159.0822 C11H11O+ 1 159.0804 11.25
160.0547 C10H8O2+ 1 160.0519 17.92
161.0608 C10H9O2+ 1 161.0597 6.93
165.0922 C10H13O2+ 1 165.091 7.04
173.0607 C11H9O2+ 1 173.0597 5.74
174.0687 C11H10O2+ 1 174.0675 6.76
175.0735 C11H11O2+ 1 175.0754 -10.4
177.1271 C12H17O+ 1 177.1274 -1.51
187.0779 C12H11O2+ 1 187.0754 13.8
188.0848 C12H12O2+ 1 188.0832 8.74
193.1236 C12H17O2+ 1 193.1223 6.53
194.1276 C12H18O2+ 1 194.1301 -13.05
202.0986 C13H14O2+ 1 202.0988 -1.25
217.1219 C14H17O2+ 1 217.1223 -2.06
231.1399 C15H19O2+ 1 231.138 8.55
259.1724 C17H23O2+ 1 259.1693 12.07
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
115.0557 356 53
119.0866 344 51
121.0659 504 75
123.0446 6656 999
124.0494 664 99
128.0642 432 64
129.069 444 66
131.085 652 97
133.1019 452 67
135.0456 328 49
135.0802 492 73
135.1177 376 56
136.0522 568 85
137.0612 1620 243
143.0888 320 48
145.1004 612 91
147.0453 576 86
149.0614 328 49
159.0822 424 63
160.0547 548 82
161.0608 1120 168
165.0922 332 49
173.0607 476 71
174.0687 1132 169
175.0735 460 69
177.1271 476 71
187.0779 948 142
188.0848 512 76
193.1236 3552 533
194.1276 516 77
202.0986 348 52
217.1219 536 80
231.1399 716 107
259.1724 372 55
//
