MassBank Record: AU158010

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Morphine; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU158010
RECORD_TITLE: Morphine; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters AC$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 6.632 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:WATER 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 286.1431 MS$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: splash10-0kui-0930000000-dfbbf6bc878996a13cb2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.054 C9H7+ 1 115.0542 -2.4 116.0599 C9H8+ 1 116.0621 -18.38 117.0687 C9H9+ 1 117.0699 -10.19 120.0802 C8H10N+ 2 120.0808 -4.93 121.0646 C8H9O+ 1 121.0648 -1.34 123.0431 C7H7O2+ 1 123.0441 -7.94 127.0534 C10H7+ 1 127.0542 -6.23 128.061 C10H8+ 1 128.0621 -8.16 129.0688 C10H9+ 1 129.0699 -8.27 131.0479 C9H7O+ 1 131.0491 -9.09 131.0843 C10H11+ 1 131.0855 -9.29 132.0542 C9H8O+ 1 132.057 -21.05 132.0794 C6H12O3+ 2 132.0781 9.59 133.0636 C9H9O+ 1 133.0648 -8.6 137.0581 C8H9O2+ 1 137.0597 -11.48 139.0532 C11H7+ 1 139.0542 -7.07 141.0691 C11H9+ 1 141.0699 -5.32 143.0472 C10H7O+ 1 143.0491 -13.53 143.0838 C11H11+ 1 143.0855 -12.28 144.0559 C10H8O+ 1 144.057 -7.22 144.0808 C10H10N+ 2 144.0808 0.24 145.0639 C10H9O+ 1 145.0648 -6.17 145.0997 C11H13+ 1 145.1012 -10.21 146.0671 C9[13]CH9O+ 1 146.0687 -11 146.0955 C10H12N+ 2 146.0964 -6.28 147.0429 C9H7O2+ 1 147.0441 -7.92 148.0466 C8[13]CH7O2+ 1 148.048 -9.5 149.058 C9H9O2+ 1 149.0597 -11.44 151.0538 C12H7+ 1 151.0542 -3.01 152.0609 C12H8+ 1 152.0621 -7.59 153.0689 C12H9+ 1 153.0699 -6.07 154.074 C11[13]CH9+ 1 154.0738 1.44 155.0589 C7H9NO3+ 1 155.0577 7.78 155.0843 C12H11+ 1 155.0855 -7.73 156.0625 C7H10NO3+ 1 156.0655 -19.2 156.0881 C11[13]CH11+ 1 156.0894 -8.59 157.0639 C11H9O+ 1 157.0648 -5.62 158.0689 C10[13]CH9O+ 1 158.0687 1.53 158.0948 C8H14O3+ 2 158.0937 6.68 159.0439 C10H7O2+ 1 159.0441 -1.25 159.0794 C11H11O+ 1 159.0804 -6.74 160.0512 C10H8O2+ 1 160.0519 -4.3 160.0749 C10H10NO+ 1 160.0757 -5.2 161.0575 C10H9O2+ 1 161.0597 -13.57 162.0541 C9H8NO2+ 1 162.055 -4.97 162.0895 C10H12NO+ 1 162.0913 -11.54 163.0618 C9H9NO2+ 1 163.0628 -5.82 164.0605 C13H8+ 1 164.0621 -9.34 164.1049 C10H14NO+ 1 164.107 -12.51 165.0688 C13H9+ 1 165.0699 -6.8 166.0743 C13H10+ 1 166.0777 -20.39 167.048 C12H7O+ 1 167.0491 -6.67 167.084 C13H11+ 1 167.0855 -9.36 168.0557 C12H8O+ 1 168.057 -7.63 169.0636 C12H9O+ 1 169.0648 -7.27 170.0694 C12H10O+ 1 170.0726 -19.13 171.0431 C11H7O2+ 1 171.0441 -5.8 171.0789 C12H11O+ 1 171.0804 -8.92 172.05 C11H8O2+ 1 172.0519 -11 172.0821 C11[13]CH11O+ 1 172.0843 -13.12 173.0586 C11H9O2+ 1 173.0597 -6.2 173.0944 C12H13O+ 1 173.0961 -9.98 174.0627 C10[13]CH9O2+ 1 174.0636 -5.22 175.0713 C11H11O2+ 1 175.0754 -22.93 176.0681 C10H10NO2+ 1 176.0706 -14.34 177.0706 C14H9+ 1 177.0699 3.97 178.0827 C10H12NO2+ 1 178.0863 -20.2 179.0601 C9H9NO3+ 1 179.0577 13.2 179.0845 C14H11+ 1 179.0855 -5.78 180.0578 C13H8O+ 1 180.057 4.56 180.0897 C14H12+ 1 180.0934 -20.4 181.0635 C13H9O+ 1 181.0648 -7.24 181.0996 C14H13+ 1 181.1012 -8.51 182.0683 C12[13]CH9O+ 1 182.0687 -2.09 182.1045 C14H14+ 1 182.109 -24.78 183.079 C13H11O+ 1 183.0804 -7.69 184.0508 C12H8O2+ 1 184.0519 -5.74 184.0834 C12[13]CH11O+ 1 184.0843 -4.97 185.0587 C12H9O2+ 1 185.0597 -5.46 186.0644 C11[13]CH9O2+ 1 186.0636 4.1 187.0391 C11H7O3+ 2 187.039 0.86 187.0738 C12H11O2+ 1 187.0754 -8.48 188.0751 C11H10NO2+ 1 188.0706 24.01 189.0684 C15H9+ 1 189.0699 -7.91 190.0757 C15H10+ 1 190.0777 -10.54 191.084 C15H11+ 1 191.0855 -7.99 192.0877 C14[13]CH11+ 1 192.0894 -8.86 193.0634 C14H9O+ 1 193.0648 -7.25 193.1003 C15H13+ 1 193.1012 -4.72 194.0712 C14H10O+ 1 194.0726 -7.4 194.1042 C15H14+ 1 194.109 -24.48 195.0797 C14H11O+ 1 195.0804 -3.61 196.0504 C13H8O2+ 1 196.0519 -7.66 196.0742 C13H10NO+ 1 196.0757 -7.85 197.0588 C13H9O2+ 1 197.0597 -4.66 197.0944 C14H13O+ 1 197.0961 -8.75 198.0658 C13H10O2+ 1 198.0675 -8.81 198.09 C13H12NO+ 1 198.0913 -6.79 199.0745 C13H11O2+ 1 199.0754 -4.15 200.0473 C12H8O3+ 2 200.0468 2.28 200.0791 C12[13]CH11O2+ 1 200.0793 -0.97 201.0902 C13H13O2+ 1 201.091 -3.94 202.076 C16H10+ 1 202.0777 -8.49 202.0932 C12[13]CH13O2+ 1 202.0949 -8.65 203.0845 C16H11+ 1 203.0855 -5.27 205.0657 C15H9O+ 1 205.0648 4.5 206.0724 C15H10O+ 1 206.0726 -1.1 207.0787 C15H11O+ 1 207.0804 -8.38 207.1043 C15H13N+ 2 207.1043 0.28 208.0534 C14H8O2+ 1 208.0519 7.5 208.0867 C15H12O+ 1 208.0883 -7.54 209.0586 C14H9O2+ 1 209.0597 -5.23 209.0948 C15H13O+ 1 209.0961 -6.05 210.0625 C13[13]CH9O2+ 1 210.0636 -5.17 210.0978 C14[13]CH13O+ 1 210.1 -10.44 211.0744 C14H11O2+ 1 211.0754 -4.64 212.0781 C13[13]CH11O2+ 1 212.0793 -5.43 213.0524 C13H9O3+ 2 213.0546 -10.26 214.0627 C13H10O3+ 2 214.0624 1.08 214.0849 C13H12NO2+ 1 214.0863 -6.54 215.0679 C13H11O3+ 2 215.0703 -10.85 215.0895 C17H11+ 2 215.0855 18.58 216.1015 C13H14NO2+ 1 216.1019 -2.1 218.0705 C16H10O+ 1 218.0726 -9.83 219.079 C16H11O+ 1 219.0804 -6.75 220.0839 C15[13]CH11O+ 1 220.0843 -1.8 221.0586 C15H9O2+ 1 221.0597 -4.9 221.0951 C16H13O+ 1 221.0961 -4.71 222.066 C15H10O2+ 1 222.0675 -6.86 222.126 C13H18O3+ 2 222.125 4.52 223.0708 C15H11O2+ 1 223.0754 -20.32 224.0805 C15H12O2+ 1 224.0832 -12.06 225.0884 C15H13O2+ 1 225.091 -11.79 226.061 C14H10O3+ 2 226.0624 -6.39 226.0884 C14H12NO2+ 1 226.0863 9.67 227.0693 C14H11O3+ 2 227.0703 -4.39 227.1046 C15H15O2+ 1 227.1067 -9.07 228.073 C13[13]CH11O3+ 1 228.0742 -5.3 228.1011 C14H14NO2+ 1 228.1019 -3.64 229.0847 C14H13O3+ 2 229.0859 -5.31 230.0883 C13[13]CH13O3+ 1 230.0898 -6.53 232.0949 C13H14NO3+ 1 232.0968 -8.31 235.0743 C16H11O2+ 1 235.0754 -4.32 235.0954 C16H13NO+ 1 235.0992 -16.15 237.0909 C16H13O2+ 1 237.091 -0.56 239.1055 C16H15O2+ 1 239.1067 -4.88 240.0759 C15H12O3+ 1 240.0781 -8.99 240.1012 C15H14NO2+ 1 240.1019 -2.8 240.1089 C16H16O2+ 1 240.1145 -23.26 240.1394 C16H18NO+ 1 240.1383 4.56 252.1022 C16H14NO2+ 1 252.1019 0.98 253.1069 C16H15NO2+ 1 253.1097 -11.01 254.1132 C16H16NO2+ 1 254.1176 -17 258.1117 C15H16NO3+ 1 258.1125 -2.95 266.1171 C17H16NO2+ 1 266.1176 -1.65 268.1317 C17H18NO2+ 1 268.1332 -5.49 269.1358 C17H19NO2+ 1 269.141 -19.58 286.1428 C17H20NO3+ 1 286.1438 -3.45 287.1457 C16[13]CH20NO3+ 1 287.1477 -6.76 PK$NUM_PEAK: 159 PK$PEAK: m/z int. rel.int. 115.054 2132 61 116.0599 324 9 117.0687 1704 49 120.0802 536 15 121.0646 1168 33 123.0431 3404 98 127.0534 2096 60 128.061 5056 146 129.0688 3036 88 131.0479 1888 54 131.0843 576 16 132.0542 604 17 132.0794 852 24 133.0636 868 25 137.0581 348 10 139.0532 840 24 141.0691 4320 125 143.0472 808 23 143.0838 1236 35 144.0559 2724 79 144.0808 708 20 145.0639 11052 321 145.0997 1276 37 146.0671 1252 36 146.0955 680 19 147.0429 11820 343 148.0466 1452 42 149.058 860 24 151.0538 560 16 152.0609 7156 208 153.0689 24348 707 154.074 4392 127 155.0589 2384 69 155.0843 19892 578 156.0625 688 19 156.0881 2576 74 157.0639 22624 657 158.0689 3808 110 158.0948 452 13 159.0439 1028 29 159.0794 1808 52 160.0512 3188 92 160.0749 1036 30 161.0575 2704 78 162.0541 596 17 162.0895 1076 31 163.0618 424 12 164.0605 512 14 164.1049 404 11 165.0688 30564 888 166.0743 7456 216 167.048 520 15 167.084 2484 72 168.0557 3420 99 169.0636 4740 137 170.0694 1352 39 171.0431 4768 138 171.0789 4668 135 172.05 2340 68 172.0821 504 14 173.0586 10488 304 173.0944 4060 118 174.0627 1644 47 175.0713 540 15 176.0681 676 19 177.0706 632 18 178.0827 2580 74 179.0601 500 14 179.0845 3224 93 180.0578 596 17 180.0897 552 16 181.0635 34368 999 181.0996 3268 94 182.0683 4980 144 182.1045 544 15 183.079 20424 593 184.0508 5520 160 184.0834 3224 93 185.0587 28012 814 186.0644 5636 163 187.0391 556 16 187.0738 3172 92 188.0751 592 17 189.0684 1372 39 190.0757 3500 101 191.084 9580 278 192.0877 2036 59 193.0634 6320 183 193.1003 1712 49 194.0712 4440 129 194.1042 488 14 195.0797 1440 41 196.0504 596 17 196.0742 308 8 197.0588 2540 73 197.0944 952 27 198.0658 3832 111 198.09 408 11 199.0745 9876 287 200.0473 304 8 200.0791 1868 54 201.0902 23740 690 202.076 1020 29 202.0932 4668 135 203.0845 996 28 205.0657 396 11 206.0724 620 18 207.0787 1916 55 207.1043 316 9 208.0534 392 11 208.0867 576 16 209.0586 15592 453 209.0948 3940 114 210.0625 2568 74 210.0978 432 12 211.0744 16560 481 212.0781 3260 94 213.0524 1108 32 214.0627 1256 36 214.0849 704 20 215.0679 376 10 215.0895 384 11 216.1015 568 16 218.0705 952 27 219.079 3940 114 220.0839 1144 33 221.0586 684 19 221.0951 1880 54 222.066 992 28 222.126 456 13 223.0708 620 18 224.0805 636 18 225.0884 1040 30 226.061 496 14 226.0884 568 16 227.0693 10472 304 227.1046 940 27 228.073 1932 56 228.1011 372 10 229.0847 9220 268 230.0883 1384 40 232.0949 312 9 235.0743 512 14 235.0954 324 9 237.0909 2772 80 239.1055 1020 29 240.0759 312 9 240.1012 540 15 240.1089 504 14 240.1394 584 16 252.1022 684 19 253.1069 876 25 254.1132 304 8 258.1117 352 10 266.1171 300 8 268.1317 2600 75 269.1358 984 28 286.1428 30928 899 287.1457 6060 176 //