MassBank Record: AU162303

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Codeine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU162303
RECORD_TITLE: Codeine; LC-ESI-QTOF; MS2; CE: 30 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 1623

CH$NAME: Codeine CH$NAME: (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H21NO3 CH$EXACT_MASS: 299.1521435 CH$SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 CH$LINK: CAS 76-57-3 CH$LINK: CHEBI 16714 CH$LINK: KEGG C06174 CH$LINK: PUBCHEM CID:5284371 CH$LINK: INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N CH$LINK: CHEMSPIDER 4447447 CH$LINK: COMPTOX DTXSID2020341
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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 3.570 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$FOCUSED_ION: BASE_PEAK 300.162 MS$FOCUSED_ION: PRECURSOR_M/Z 300.1594 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: splash10-0udi-0459000000-1a92521b38ba51a7fa81 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 137.0598 C8H9O2+ 1 137.0597 0.49 144.058 C10H8O+ 1 144.057 7.48 153.0706 C12H9+ 1 153.0699 4.94 155.0858 C12H11+ 1 155.0855 1.6 159.081 C11H11O+ 1 159.0804 3.78 161.0602 C10H9O2+ 1 161.0597 3.3 165.0706 C13H9+ 1 165.0699 4.59 166.0754 C12[13]CH9+ 1 166.0738 9.95 168.0574 C12H8O+ 1 168.057 2.65 171.0813 C12H11O+ 1 171.0804 4.75 172.052 C11H8O2+ 1 172.0519 0.69 172.0875 C12H12O+ 1 172.0883 -4.33 174.0684 C11H10O2+ 1 174.0675 5.06 175.0763 C11H11O2+ 1 175.0754 5.25 181.0656 C13H9O+ 1 181.0648 4.56 182.0722 C13H10O+ 1 182.0726 -2.22 183.0813 C13H11O+ 1 183.0804 4.55 184.0858 C12[13]CH11O+ 1 184.0843 8.14 185.0601 C12H9O2+ 1 185.0597 2.07 186.0677 C12H10O2+ 1 186.0675 0.66 187.0764 C12H11O2+ 1 187.0754 5.67 187.1128 C13H15O+ 1 187.1117 5.68 188.0807 C11[13]CH11O2+ 1 188.0793 7.88 191.0868 C15H11+ 1 191.0855 6.5 192.1022 C11H14NO2+ 1 192.1019 1.57 193.0659 C14H9O+ 1 193.0648 5.79 193.1028 C15H13+ 1 193.1012 8.57 194.0727 C14H10O+ 1 194.0726 0.63 195.0804 C14H11O+ 1 195.0804 0.01 197.0966 C14H13O+ 1 197.0961 2.62 198.0682 C13H10O2+ 1 198.0675 3.37 199.0765 C13H11O2+ 1 199.0754 5.66 200.0816 C13H12O2+ 1 200.0832 -7.65 201.0914 C13H13O2+ 1 201.091 2.12 207.0811 C15H11O+ 1 207.0804 3.37 209.0614 C14H9O2+ 1 209.0597 8.08 209.0971 C15H13O+ 1 209.0961 4.99 210.0664 C14H10O2+ 1 210.0675 -5.61 211.0763 C14H11O2+ 1 211.0754 4.4 212.0842 C14H12O2+ 1 212.0832 4.92 213.0924 C14H13O2+ 1 213.091 6.54 214.0957 C13[13]CH13O2+ 1 214.0949 3.61 215.1084 C14H15O2+ 1 215.1067 8 216.1112 C13[13]CH15O2+ 1 216.1106 2.97 219.0821 C16H11O+ 1 219.0804 7.44 220.0882 C16H12O+ 1 220.0883 -0.09 221.0974 C16H13O+ 1 221.0961 5.86 223.0768 C15H11O2+ 1 223.0754 6.55 225.0923 C15H13O2+ 1 225.091 5.82 226.0957 C14[13]CH13O2+ 1 226.0949 3.67 236.0846 C16H12O2+ 1 236.0832 6.1 237.0923 C16H13O2+ 1 237.091 5.25 239.1074 C16H15O2+ 1 239.1067 3.01 241.0873 C18H11N+ 2 241.0886 -5.21 241.1245 C16H17O2+ 1 241.1223 9.04 242.091 C17[13]CH11N+ 1 242.0925 -6.19 243.1031 C18H13N+ 2 243.1043 -4.65 244.1069 C17[13]CH13N+ 1 244.1082 -5.18 251.108 C17H15O2+ 1 251.1067 5.51 253.1237 C17H17O2+ 1 253.1223 5.31 266.119 C17H16NO2+ 1 266.1176 5.31 267.1271 C17H17NO2+ 1 267.1254 6.51 269.1199 C17H17O3+ 1 269.1172 10.01 282.1506 C18H20NO2+ 1 282.1489 6.26 283.1536 C17[13]CH20NO2+ 1 283.1528 2.99 300.1621 C18H22NO3+ 1 300.1594 8.92 301.1651 C17[13]CH22NO3+ 1 301.1633 6.05 302.1674 C16[13]C2H22NO3+ 1 302.1667 2.44 PK$NUM_PEAK: 68 PK$PEAK: m/z int. rel.int. 137.0598 5916 9 144.058 3836 6 153.0706 6916 11 155.0858 11068 17 159.081 9428 15 161.0602 18664 30 165.0706 20744 33 166.0754 4860 7 168.0574 3828 6 171.0813 9604 15 172.052 3172 5 172.0875 3744 6 174.0684 3116 5 175.0763 6352 10 181.0656 16688 27 182.0722 5872 9 183.0813 42984 69 184.0858 7780 12 185.0601 5000 8 186.0677 4772 7 187.0764 24360 39 187.1128 9028 14 188.0807 3236 5 191.0868 6552 10 192.1022 4756 7 193.0659 19556 31 193.1028 3412 5 194.0727 10132 16 195.0804 5324 8 197.0966 7752 12 198.0682 4300 6 199.0765 52056 84 200.0816 12984 21 201.0914 6176 9 207.0811 3660 5 209.0614 13880 22 209.0971 6152 9 210.0664 6384 10 211.0763 8864 14 212.0842 7036 11 213.0924 15004 24 214.0957 3224 5 215.1084 108692 175 216.1112 15724 25 219.0821 6384 10 220.0882 3488 5 221.0974 8016 12 223.0768 9136 14 225.0923 51128 82 226.0957 9660 15 236.0846 4228 6 237.0923 3224 5 239.1074 3172 5 241.0873 29000 46 241.1245 3500 5 242.091 5340 8 243.1031 70028 113 244.1069 11904 19 251.108 7636 12 253.1237 6708 10 266.119 7776 12 267.1271 8364 13 269.1199 4416 7 282.1506 22920 37 283.1536 4672 7 300.1621 617280 999 301.1651 109584 177 302.1674 10732 17 //