MassBank Record: AU153305



 Diacetylmorphine (Heroin); LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU153305
RECORD_TITLE: Diacetylmorphine (Heroin); 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 1533

CH$NAME: Diacetylmorphine (Heroin) CH$NAME: Diacetylmorphine CH$NAME: [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H23NO5 CH$EXACT_MASS: 369.1576228 CH$SMILES: CC(=O)Oc1ccc2c3c1O[C@@H]4[C@]35CCN([C@H](C2)[C@@H]5C=C[C@@H]4OC(=O)C)C CH$IUPAC: InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1 CH$LINK: CAS 561-27-3 CH$LINK: CHEBI 27808 CH$LINK: KEGG D07286 CH$LINK: PUBCHEM CID:5462328 CH$LINK: INCHIKEY GVGLGOZIDCSQPN-PVHGPHFFSA-N CH$LINK: CHEMSPIDER 4575379 CH$LINK: COMPTOX DTXSID6046761
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.820 min AC$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 370.166 MS$FOCUSED_ION: PRECURSOR_M/Z 370.1649 MS$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$SPLASH: splash10-014l-0950000000-9cd1cf455c3a42888ee6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0694 C9H9+ 1 117.0699 -4.34 141.0699 C11H9+ 1 141.0699 0.27 145.0638 C10H9O+ 1 145.0648 -6.68 147.0432 C9H7O2+ 1 147.0441 -6.03 152.062 C12H8+ 1 152.0621 -0.54 153.0697 C12H9+ 1 153.0699 -1.24 154.0718 C4H12NO5+ 1 154.071 5.46 155.0863 C12H11+ 1 155.0855 5.21 157.0645 C11H9O+ 1 157.0648 -2.1 159.0815 C11H11O+ 1 159.0804 6.93 161.0601 C10H9O2+ 1 161.0597 2.21 165.0699 C13H9+ 1 165.0699 0.12 166.0745 C12[13]CH9+ 1 166.0738 4.24 167.0811 C5H13NO5+ 1 167.0788 13.33 168.0562 C12H8O+ 1 168.057 -4.51 169.0647 C12H9O+ 1 169.0648 -0.81 171.0438 C11H7O2+ 1 171.0441 -1.29 173.0576 C11H9O2+ 1 173.0597 -12 174.0642 C11H10O2+ 1 174.0675 -19.21 178.0801 C14H10+ 2 178.0777 13.52 179.0853 C14H11+ 1 179.0855 -1.5 181.0649 C13H9O+ 1 181.0648 0.34 181.1026 C14H13+ 2 181.1012 7.63 182.0688 C13H10O+ 1 182.0726 -20.86 183.0801 C13H11O+ 1 183.0804 -1.72 185.0605 C12H9O2+ 1 185.0597 4.04 186.0655 C12H10O2+ 1 186.0675 -10.71 187.0749 C12H11O2+ 1 187.0754 -2.44 189.0713 C15H9+ 2 189.0699 7.32 190.0765 C15H10+ 1 190.0777 -6.37 191.0851 C15H11+ 1 191.0855 -1.98 192.0883 C7H14NO5+ 1 192.0866 8.56 193.0655 C14H9O+ 1 193.0648 3.48 193.1026 C15H13+ 2 193.1012 7.53 194.0713 C14H10O+ 1 194.0726 -6.53 195.0801 C14H11O+ 1 195.0804 -1.54 197.0584 C13H9O2+ 1 197.0597 -6.77 199.0762 C13H11O2+ 1 199.0754 4.15 201.0905 C13H13O2+ 1 201.091 -2.46 202.0806 C16H10+ 2 202.0777 14.28 203.0868 C16H11+ 2 203.0855 6.44 207.0786 C15H11O+ 1 207.0804 -8.85 208.0514 C14H8O2+ 1 208.0519 -2.32 209.06 C14H9O2+ 1 209.0597 1.29 209.094 C15H13O+ 1 209.0961 -10.18 211.0755 C14H11O2+ 1 211.0754 0.74 212.0817 C14H12O2+ 1 212.0832 -6.81 218.0728 C16H10O+ 1 218.0726 0.81 219.081 C16H11O+ 1 219.0804 2.35 220.0861 C16H12O+ 1 220.0883 -9.65 221.0972 C16H13O+ 1 221.0961 4.93 222.0688 C15H10O2+ 1 222.0675 5.52 222.1282 C16H16N+ 3 222.1277 2.36 225.0865 C15H13O2+ 1 225.091 -20.08 227.0717 C17H9N+ 2 227.073 -5.61 229.0856 C14H13O3+ 2 229.0859 -1.23 237.0919 C16H13O2+ 1 237.091 3.74 238.096 C16H14O2+ 1 238.0988 -11.97 239.1047 C16H15O2+ 1 239.1067 -8.24 240.1019 C15H14NO2+ 2 240.1019 0.08 240.1395 C16H18NO+ 2 240.1383 4.94 250.124 C17H16NO+ 2 250.1226 5.26 252.1006 C16H14NO2+ 2 252.1019 -5.01 253.1102 C16H15NO2+ 2 253.1097 1.72 254.1151 C13H18O5+ 3 254.1149 0.75 266.1204 C17H16NO2+ 2 266.1176 10.63 268.1326 C17H18NO2+ 2 268.1332 -2.34 269.1379 C14H21O5+ 3 269.1384 -1.5 286.1453 C17H20NO3+ 1 286.1438 5.49 328.1552 C19H22NO4+ 1 328.1543 2.79 329.1585 C19H23NO4+ 1 329.1622 -11.07 370.1652 C21H24NO5+ 1 370.1649 0.79 PK$NUM_PEAK: 72 PK$PEAK: m/z int. rel.int. 117.0694 304 33 141.0699 576 63 145.0638 708 77 147.0432 416 45 152.062 528 57 153.0697 2056 225 154.0718 432 47 155.0863 1448 158 157.0645 816 89 159.0815 308 33 161.0601 368 40 165.0699 9120 999 166.0745 1396 152 167.0811 400 43 168.0562 500 54 169.0647 744 81 171.0438 324 35 173.0576 768 84 174.0642 312 34 178.0801 612 67 179.0853 956 104 181.0649 4172 456 181.1026 492 53 182.0688 768 84 183.0801 3000 328 185.0605 800 87 186.0655 504 55 187.0749 860 94 189.0713 412 45 190.0765 932 102 191.0851 5152 564 192.0883 720 78 193.0655 3720 407 193.1026 500 54 194.0713 960 105 195.0801 324 35 197.0584 416 45 199.0762 832 91 201.0905 1892 207 202.0806 460 50 203.0868 416 45 207.0786 724 79 208.0514 380 41 209.06 3852 421 209.094 1060 116 211.0755 4412 483 212.0817 980 107 218.0728 312 34 219.081 2432 266 220.0861 492 53 221.0972 416 45 222.0688 340 37 222.1282 508 55 225.0865 452 49 227.0717 1396 152 229.0856 1228 134 237.0919 1364 149 238.096 300 32 239.1047 360 39 240.1019 312 34 240.1395 392 42 250.124 336 36 252.1006 424 46 253.1102 308 33 254.1151 304 33 266.1204 536 58 268.1326 3040 333 269.1379 832 91 286.1453 432 47 328.1552 1248 136 329.1585 516 56 370.1652 424 46 //

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