MassBank Record: AU158011

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Morphine; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU158011
RECORD_TITLE: Morphine; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, 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 1580

CH$NAME: Morphine CH$NAME: (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H19NO3 CH$EXACT_MASS: 285.1364935 CH$SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O CH$IUPAC: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 CH$LINK: CAS 57-27-2 CH$LINK: CHEBI 17303 CH$LINK: CHEMSPIDER 4450907 CH$LINK: COMPTOX DTXSID9023336 CH$LINK: INCHIKEY BQJCRHHNABKAKU-KBQPJGBKSA-N CH$LINK: KEGG C01516 CH$LINK: PUBCHEM CID:5288826
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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Water AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.581 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 286.1432 MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438 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: splash10-100r-0900000000-11bd1d649ba43e1b31f9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0535 C9H7+ 1 115.0542 -6.57 117.0695 C9H9+ 1 117.0699 -3.62 119.0475 C8H7O+ 1 119.0491 -14.12 121.0628 C8H9O+ 1 121.0648 -16.18 123.0431 C7H7O2+ 1 123.0441 -7.86 126.0452 C10H6+ 1 126.0464 -9.45 127.0538 C10H7+ 1 127.0542 -3.33 128.0614 C10H8+ 1 128.0621 -5.33 129.0691 C10H9+ 1 129.0699 -6.12 131.0487 C9H7O+ 1 131.0491 -3.7 131.0849 C10H11+ 1 131.0855 -4.75 132.0564 C9H8O+ 1 132.057 -4.58 132.08 C9H10N+ 2 132.0808 -5.72 133.0636 C9H9O+ 1 133.0648 -9.01 134.0588 C8H8NO+ 1 134.06 -8.95 134.0959 C9H12N+ 2 134.0964 -3.7 135.0445 C8H7O2+ 1 135.0441 3.34 137.0586 C8H9O2+ 1 137.0597 -7.85 139.0532 C11H7+ 1 139.0542 -7.63 140.061 C11H8+ 1 140.0621 -7.5 141.0685 C11H9+ 1 141.0699 -9.99 143.0492 C10H7O+ 1 143.0491 0.63 143.0839 C11H11+ 1 143.0855 -11.15 144.0561 C10H8O+ 1 144.057 -5.68 144.0782 C7H12O3+ 2 144.0781 0.49 145.0635 C10H9O+ 1 145.0648 -8.88 145.1003 C11H13+ 1 145.1012 -5.72 146.0973 C10H12N+ 2 146.0964 5.89 147.0433 C9H7O2+ 1 147.0441 -5.12 148.0726 C9H10NO+ 1 148.0757 -20.67 151.0531 C12H7+ 1 151.0542 -7.56 152.0611 C12H8+ 1 152.0621 -6.05 153.0688 C12H9+ 1 153.0699 -6.91 154.0744 C12H10+ 1 154.0777 -21.68 155.0589 C7H9NO3+ 1 155.0577 8 155.0846 C12H11+ 1 155.0855 -5.94 156.0591 C11H8O+ 1 156.057 13.93 157.0639 C11H9O+ 1 157.0648 -5.42 158.07 C11H10O+ 1 158.0726 -16.5 159.0419 C10H7O2+ 1 159.0441 -13.51 159.0784 C11H11O+ 1 159.0804 -12.84 160.0511 C10H8O2+ 1 160.0519 -4.73 160.0747 C10H10NO+ 1 160.0757 -6.05 161.058 C10H9O2+ 1 161.0597 -10.76 162.056 C9H8NO2+ 1 162.055 6.75 162.0919 C10H12NO+ 1 162.0913 3.19 163.0535 C13H7+ 1 163.0542 -4.56 164.0609 C13H8+ 1 164.0621 -7.31 165.0691 C13H9+ 1 165.0699 -4.84 166.0746 C13H10+ 1 166.0777 -18.38 167.0469 C12H7O+ 1 167.0491 -13.14 167.082 C13H11+ 1 167.0855 -21.39 168.056 C12H8O+ 1 168.057 -5.69 168.0811 C12H10N+ 2 168.0808 1.85 169.0631 C12H9O+ 1 169.0648 -9.81 170.0699 C12H10O+ 1 170.0726 -15.99 170.0946 C9H14O3+ 2 170.0937 4.86 171.0429 C11H7O2+ 1 171.0441 -6.84 171.0798 C12H11O+ 1 171.0804 -3.87 172.049 C11H8O2+ 1 172.0519 -16.92 173.0583 C11H9O2+ 1 173.0597 -7.89 173.0947 C12H13O+ 1 173.0961 -8.06 175.0723 C11H11O2+ 1 175.0754 -17.6 176.064 C14H8+ 1 176.0621 10.84 177.0696 C14H9+ 1 177.0699 -1.62 178.0768 C14H10+ 1 178.0777 -5.15 179.0591 C9H9NO3+ 1 179.0577 7.8 179.084 C14H11+ 1 179.0855 -8.6 180.0575 C13H8O+ 1 180.057 2.73 181.064 C13H9O+ 1 181.0648 -4.38 182.0685 C13H10O+ 1 182.0726 -22.75 183.0421 C12H7O2+ 1 183.0441 -10.42 183.0789 C13H11O+ 1 183.0804 -8.25 184.0513 C12H8O2+ 1 184.0519 -3.29 185.0584 C12H9O2+ 1 185.0597 -6.86 186.0644 C12H10O2+ 1 186.0675 -16.67 186.0919 C12H12NO+ 1 186.0913 2.97 187.038 C11H7O3+ 2 187.039 -4.94 187.0735 C12H11O2+ 1 187.0754 -9.87 188.0743 C11H10NO2+ 1 188.0706 19.65 189.0685 C15H9+ 1 189.0699 -7.14 190.0767 C15H10+ 1 190.0777 -5.19 191.0843 C15H11+ 1 191.0855 -6.66 192.0555 C14H8O+ 1 192.057 -7.77 193.0641 C14H9O+ 1 193.0648 -3.44 193.1015 C15H13+ 1 193.1012 1.78 194.0713 C14H10O+ 1 194.0726 -6.54 195.0769 C14H11O+ 1 195.0804 -18.04 196.0516 C13H8O2+ 1 196.0519 -1.25 196.0788 C13H10NO+ 1 196.0757 15.9 197.059 C13H9O2+ 1 197.0597 -3.73 197.0943 C14H13O+ 1 197.0961 -9.04 198.0663 C13H10O2+ 1 198.0675 -6.11 198.0933 C13H12NO+ 1 198.0913 10.07 199.0382 C12H7O3+ 2 199.039 -3.74 199.0749 C13H11O2+ 1 199.0754 -2.19 200.0461 C12H8O3+ 2 200.0468 -3.61 201.0715 C16H9+ 1 201.0699 8.23 201.0894 C13H13O2+ 1 201.091 -7.84 202.0809 C16H10+ 1 202.0777 15.6 203.0823 C16H11+ 1 203.0855 -15.98 205.0648 C15H9O+ 1 205.0648 -0.11 206.0696 C15H10O+ 1 206.0726 -14.67 206.0946 C12H14O3+ 2 206.0937 3.93 207.0787 C15H11O+ 1 207.0804 -8.21 208.0501 C14H8O2+ 1 208.0519 -8.65 208.085 C15H12O+ 1 208.0883 -15.62 209.0587 C14H9O2+ 1 209.0597 -4.63 209.095 C15H13O+ 1 209.0961 -5.23 210.0632 C14H10O2+ 1 210.0675 -20.77 211.0746 C14H11O2+ 1 211.0754 -3.67 212.0797 C14H12O2+ 1 212.0832 -16.41 213.0535 C13H9O3+ 2 213.0546 -5.08 213.0893 C14H13O2+ 1 213.091 -7.9 214.0627 C13H10O3+ 2 214.0624 1.24 214.0828 C13H12NO2+ 2 214.0863 -16.37 215.0937 C13H13NO2+ 1 215.0941 -1.63 218.0709 C16H10O+ 1 218.0726 -8.02 219.0786 C16H11O+ 1 219.0804 -8.45 220.0832 C16H12O+ 1 220.0883 -22.94 221.0597 C15H9O2+ 1 221.0597 -0.03 221.0939 C16H13O+ 1 221.0961 -9.76 222.0655 C15H10O2+ 1 222.0675 -9.15 223.0722 C15H11O2+ 1 223.0754 -13.98 224.0811 C15H12O2+ 1 224.0832 -9.33 226.0628 C14H10O3+ 2 226.0624 1.53 226.0829 C14H12NO2+ 1 226.0863 -14.87 227.0697 C14H11O3+ 2 227.0703 -2.53 228.0729 C14H12O3+ 1 228.0781 -22.8 228.1044 C14H14NO2+ 1 228.1019 10.94 229.0854 C14H13O3+ 2 229.0859 -2.2 234.0923 C16H12NO+ 1 234.0913 4.23 235.0732 C16H11O2+ 1 235.0754 -9.25 236.1068 C16H14NO+ 1 236.107 -0.96 237.0925 C16H13O2+ 1 237.091 6.16 238.0906 C15H12NO2+ 1 238.0863 18.41 239.1083 C16H15O2+ 1 239.1067 7.01 240.1035 C15H14NO2+ 1 240.1019 6.6 252.0999 C16H14NO2+ 1 252.1019 -7.89 253.1072 C16H15NO2+ 1 253.1097 -9.98 268.1304 C17H18NO2+ 1 268.1332 -10.37 286.1435 C17H20NO3+ 1 286.1438 -1 PK$NUM_PEAK: 142 PK$PEAK: m/z int. rel.int. 115.0535 6572 127 117.0695 2516 48 119.0475 356 6 121.0628 492 9 123.0431 3084 59 126.0452 1292 25 127.0538 5044 98 128.0614 17140 333 129.0691 9584 186 131.0487 5328 103 131.0849 828 16 132.0564 1108 21 132.08 1000 19 133.0636 736 14 134.0588 364 7 134.0959 392 7 135.0445 408 7 137.0586 360 6 139.0532 2944 57 140.061 1552 30 141.0685 7372 143 143.0492 1124 21 143.0839 1712 33 144.0561 4824 93 144.0782 472 9 145.0635 12920 251 145.1003 868 16 146.0973 1048 20 147.0433 11652 226 148.0726 416 8 151.0531 1984 38 152.0611 28844 560 153.0688 51388 999 154.0744 8784 170 155.0589 6484 126 155.0846 19272 374 156.0591 1700 33 157.0639 37776 734 158.07 6016 116 159.0419 852 16 159.0784 1668 32 160.0511 3092 60 160.0747 496 9 161.058 2176 42 162.056 424 8 162.0919 552 10 163.0535 936 18 164.0609 1268 24 165.0691 49640 965 166.0746 10536 204 167.0469 532 10 167.082 2432 47 168.056 7124 138 168.0811 508 9 169.0631 7012 136 170.0699 2284 44 170.0946 380 7 171.0429 7372 143 171.0798 5124 99 172.049 2688 52 173.0583 6648 129 173.0947 1524 29 175.0723 564 10 176.064 792 15 177.0696 848 16 178.0768 5120 99 179.0591 1204 23 179.084 4644 90 180.0575 1568 30 181.064 36900 717 182.0685 7360 143 183.0421 588 11 183.0789 9344 181 184.0513 12824 249 185.0584 16344 317 186.0644 3560 69 186.0919 300 5 187.038 708 13 187.0735 1488 28 188.0743 336 6 189.0685 5300 103 190.0767 6024 117 191.0843 8188 159 192.0555 348 6 193.0641 3480 67 193.1015 960 18 194.0713 4568 88 195.0769 1844 35 196.0516 608 11 196.0788 388 7 197.059 3676 71 197.0943 328 6 198.0663 5888 114 198.0933 380 7 199.0382 424 8 199.0749 5884 114 200.0461 492 9 201.0715 1136 22 201.0894 4400 85 202.0809 1672 32 203.0823 360 6 205.0648 984 19 206.0696 388 7 206.0946 324 6 207.0787 1460 28 208.0501 508 9 208.085 584 11 209.0587 8788 170 209.095 1156 22 210.0632 1772 34 211.0746 5636 109 212.0797 1064 20 213.0535 1192 23 213.0893 400 7 214.0627 336 6 214.0828 468 9 215.0937 304 5 218.0709 1660 32 219.0786 2096 40 220.0832 348 6 221.0597 1564 30 221.0939 668 12 222.0655 1260 24 223.0722 1136 22 224.0811 320 6 226.0628 352 6 226.0829 312 6 227.0697 3380 65 228.0729 740 14 228.1044 308 5 229.0854 1376 26 234.0923 568 11 235.0732 300 5 236.1068 340 6 237.0925 516 10 238.0906 384 7 239.1083 348 6 240.1035 336 6 252.0999 356 6 253.1072 308 5 268.1304 416 8 286.1435 1912 37 //