MassBank Record: AU158302

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delta9-Tetrahydrocannabinol; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU158302
RECORD_TITLE: delta9-Tetrahydrocannabinol; LC-ESI-QTOF; MS2; CE: 20 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 20 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$CHROMATOGRAPHY: RETENTION_TIME 13.795 min AC$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 315.2341 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$SPLASH: splash10-014i-0459000000-6621825fa91138ec81f7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 123.0449 C7H7O2+ 1 123.0441 6.55 123.1165 C9H15+ 1 123.1168 -2.62 135.1176 C10H15+ 1 135.1168 5.96 136.1214 C9[13]CH15+ 1 136.1207 4.56 139.1121 C9H15O+ 1 139.1117 2.9 151.0763 C9H11O2+ 1 151.0754 6.06 165.0926 C10H13O2+ 1 165.091 9.38 177.0929 C11H13O2+ 1 177.091 10.59 177.1275 C12H17O+ 1 177.1274 0.5 181.1236 C11H17O2+ 1 181.1223 6.9 182.1271 C11H18O2+ 1 182.1301 -16.51 193.1235 C12H17O2+ 1 193.1223 6.19 194.1266 C11[13]CH17O2+ 1 194.1262 1.8 205.1212 C13H17O2+ 1 205.1223 -5.36 207.1387 C13H19O2+ 1 207.138 3.75 208.1414 C13H20O2+ 1 208.1458 -21.26 217.1236 C14H17O2+ 1 217.1223 6.14 219.1389 C14H19O2+ 1 219.138 4.5 221.155 C14H21O2+ 1 221.1536 6.39 222.1588 C13[13]CH21O2+ 1 222.1575 5.62 227.1465 C16H19O+ 1 227.143 15.24 231.1388 C15H19O2+ 1 231.138 3.46 232.1416 C15H20O2+ 1 232.1458 -17.92 233.1546 C15H21O2+ 1 233.1536 4.32 234.1589 C14[13]CH21O2+ 1 234.1575 6.07 235.1705 C15H23O2+ 1 235.1693 5.28 236.1759 C14[13]CH23O2+ 1 236.1732 11.39 237.1646 C18H21+ 1 237.1638 3.5 238.1711 C18H22+ 1 238.1716 -2.03 241.1613 C17H21O+ 1 241.1587 10.63 245.1553 C16H21O2+ 1 245.1536 7.03 247.1718 C16H23O2+ 1 247.1693 10.48 248.1734 C16H24O2+ 1 248.1771 -14.72 255.238 C16H31O2+ 1 255.2319 24.1 259.1697 C17H23O2+ 1 259.1693 1.78 260.173 C16[13]CH23O2+ 1 260.1732 -0.64 273.1853 C18H25O2+ 1 273.1849 1.29 274.1903 C18H26O2+ 1 274.1927 -8.83 297.2221 C21H29O+ 1 297.2213 2.66 315.234 C21H31O2+ 1 315.2319 6.69 316.2367 C20[13]CH31O2+ 1 316.2358 2.95 317.2409 C19[13]C2H31O2+ 1 317.2391 5.76 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 123.0449 628 9 123.1165 1516 24 135.1176 7384 117 136.1214 692 11 139.1121 512 8 151.0763 460 7 165.0926 584 9 177.0929 332 5 177.1275 800 12 181.1236 4384 69 182.1271 472 7 193.1235 19488 309 194.1266 2092 33 205.1212 428 6 207.1387 2588 41 208.1414 504 8 217.1236 1168 18 219.1389 1276 20 221.155 5276 83 222.1588 856 13 227.1465 608 9 231.1388 2980 47 232.1416 732 11 233.1546 5456 86 234.1589 1112 17 235.1705 5124 81 236.1759 632 10 237.1646 824 13 238.1711 336 5 241.1613 496 7 245.1553 1116 17 247.1718 2624 41 248.1734 512 8 255.238 328 5 259.1697 10284 163 260.173 2252 35 273.1853 1400 22 274.1903 392 6 297.2221 1120 17 315.234 62808 999 316.2367 14548 231 317.2409 1704 27 //