MassBank Record: AU158304



 delta9-Tetrahydrocannabinol; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU158304
RECORD_TITLE: delta9-Tetrahydrocannabinol; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 13.784 min AC$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 315.2345 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$SPLASH: splash10-006x-0920000000-9d0f2cdeca3619b139ab PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0712 C9H9+ 1 117.0699 11.39 119.0865 C9H11+ 1 119.0855 8.25 121.0647 C8H9O+ 1 121.0648 -0.94 121.1021 C9H13+ 1 121.1012 7.56 123.0445 C7H7O2+ 1 123.0441 3.77 123.1178 C9H15+ 1 123.1168 7.97 131.0507 C9H7O+ 1 131.0491 12.18 131.0865 C10H11+ 1 131.0855 7.68 133.0654 C9H9O+ 1 133.0648 4.48 133.1003 C10H13+ 1 133.1012 -6.79 135.0449 C8H7O2+ 1 135.0441 6.01 135.0809 C9H11O+ 1 135.0804 3.75 135.1181 C10H15+ 1 135.1168 9.22 137.06 C8H9O2+ 1 137.0597 1.91 138.066 C8H10O2+ 1 138.0675 -11.41 143.0839 C11H11+ 1 143.0855 -11.62 145.1005 C11H13+ 1 145.1012 -4.41 147.046 C9H7O2+ 1 147.0441 13.51 147.0827 C10H11O+ 1 147.0804 15.05 149.0603 C9H9O2+ 1 149.0597 4.03 149.0957 C10H13O+ 1 149.0961 -2.5 151.0754 C9H11O2+ 1 151.0754 0.36 159.082 C11H11O+ 1 159.0804 9.63 161.0596 C10H9O2+ 1 161.0597 -0.63 161.0983 C11H13O+ 1 161.0961 13.56 163.0766 C10H11O2+ 1 163.0754 7.48 165.0926 C10H13O2+ 1 165.091 9.57 171.0805 C12H11O+ 1 171.0804 0.15 174.0714 C11H10O2+ 1 174.0675 22.28 175.0748 C11H11O2+ 1 175.0754 -3.22 177.0918 C11H13O2+ 1 177.091 4.66 177.1282 C12H17O+ 1 177.1274 4.68 185.0949 C13H13O+ 1 185.0961 -6.62 188.0848 C12H12O2+ 1 188.0832 8.38 189.0923 C12H13O2+ 1 189.091 6.91 191.147 C13H19O+ 1 191.143 20.69 193.1236 C12H17O2+ 1 193.1223 6.44 194.127 C11[13]CH17O2+ 1 194.1262 3.94 201.0939 C13H13O2+ 1 201.091 14.55 202.1008 C13H14O2+ 1 202.0988 9.54 203.1444 C14H19O+ 1 203.143 6.67 205.1241 C13H17O2+ 1 205.1223 8.97 207.1374 C13H19O2+ 1 207.138 -2.88 217.1235 C14H17O2+ 1 217.1223 5.6 218.1305 C14H18O2+ 1 218.1301 1.66 221.1585 C14H21O2+ 1 221.1536 22.17 231.1383 C15H19O2+ 1 231.138 1.3 232.1434 C15H20O2+ 1 232.1458 -10.12 233.1553 C15H21O2+ 1 233.1536 7.3 235.172 C15H23O2+ 1 235.1693 11.63 247.1707 C16H23O2+ 1 247.1693 5.87 259.171 C17H23O2+ 1 259.1693 6.62 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 117.0712 300 22 119.0865 780 57 121.0647 756 55 121.1021 492 36 123.0445 9068 668 123.1178 528 38 131.0507 308 22 131.0865 784 57 133.0654 448 33 133.1003 584 43 135.0449 892 65 135.0809 720 53 135.1181 960 70 137.06 3128 230 138.066 392 28 143.0839 304 22 145.1005 384 28 147.046 712 52 147.0827 504 37 149.0603 640 47 149.0957 424 31 151.0754 576 42 159.082 816 60 161.0596 952 70 161.0983 556 41 163.0766 812 59 165.0926 1144 84 171.0805 348 25 174.0714 492 36 175.0748 468 34 177.0918 996 73 177.1282 1748 128 185.0949 392 28 188.0848 380 28 189.0923 460 33 191.147 400 29 193.1236 13544 999 194.127 2164 159 201.0939 348 25 202.1008 380 28 203.1444 320 23 205.1241 436 32 207.1374 1068 78 217.1235 1344 99 218.1305 372 27 221.1585 368 27 231.1383 2248 165 232.1434 420 30 233.1553 876 64 235.172 336 24 247.1707 872 64 259.171 1752 129 //

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