MassBank Record: AU105510

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Tiamulin; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU105510
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.25
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 1055

CH$NAME: Tiamulin CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C28H47NO4S CH$EXACT_MASS: 493.3225800 CH$SMILES: CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C CH$IUPAC: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1 CH$LINK: CAS 55297-95-5 CH$LINK: CHEBI 44137 CH$LINK: KEGG D06127 CH$LINK: PUBCHEM CID:656958 CH$LINK: INCHIKEY UURAUHCOJAIIRQ-QGLSALSOSA-N CH$LINK: CHEMSPIDER 571196 CH$LINK: COMPTOX DTXSID2046701
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.130 min AC$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 494.3328 MS$FOCUSED_ION: PRECURSOR_M/Z 494.3299 MS$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$SPLASH: splash10-0006-0910000000-edf87d0673de3188cb39 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.016 C4H7O2S+ 1 119.0161 -0.7 119.0853 C9H11+ 1 119.0855 -1.76 120.0188 C3[13]CH7O2S+ 1 120.02 -10.05 121.0118 C4H7O2[34]S+ 1 121.0125 -5.16 121.1008 C9H13+ 1 121.1012 -3.16 123.0799 C8H11O+ 1 123.0804 -4.55 123.1164 C9H15+ 1 123.1168 -3.16 125.0957 C8H13O+ 1 125.0961 -2.79 131.0851 C10H11+ 1 131.0855 -2.88 133.1009 C10H13+ 1 133.1012 -2.09 134.1042 C9[13]CH13+ 1 134.1051 -6.7 135.0799 C9H11O+ 1 135.0804 -3.9 135.1164 C10H15+ 1 135.1168 -2.79 137.0957 C9H13O+ 1 137.0961 -2.7 137.1322 C10H17+ 1 137.1325 -2.36 143.0852 C11H11+ 1 143.0855 -2.27 145.1007 C11H13+ 1 145.1012 -3.43 147.0799 C10H11O+ 1 147.0804 -3.43 147.1166 C11H15+ 2 147.1168 -1.48 148.1198 C10[13]CH15+ 1 148.1207 -6.47 149.0958 C10H13O+ 2 149.0961 -2.01 149.132 C11H17+ 1 149.1325 -2.89 150.0988 C9[13]CH13O+ 1 150.1 -8.29 151.1112 C10H15O+ 1 151.1117 -3.59 155.0853 C12H11+ 2 155.0855 -1.42 157.1007 C12H13+ 2 157.1012 -3.3 159.1164 C12H15+ 2 159.1168 -2.49 160.1199 C11[13]CH15+ 1 160.1207 -5.03 161.0956 C11H13O+ 2 161.0961 -2.74 161.1321 C12H17+ 2 161.1325 -2.24 162.1357 C11[13]CH17+ 1 162.1364 -4.45 163.1114 C11H15O+ 2 163.1117 -2.22 163.1479 C12H19+ 2 163.1481 -1.48 164.1145 C10[13]CH15O+ 1 164.1156 -6.81 165.1268 C11H17O+ 2 165.1274 -3.57 169.1004 C13H13+ 2 169.1012 -4.44 171.1163 C13H15+ 2 171.1168 -3.37 173.0954 C12H13O+ 2 173.0961 -3.74 173.1321 C13H17+ 2 173.1325 -2.14 174.1356 C12[13]CH17+ 1 174.1364 -4.53 175.1112 C12H15O+ 2 175.1117 -2.92 175.1477 C13H19+ 2 175.1481 -2.35 176.115 C11[13]CH15O+ 1 176.1156 -3.92 176.1511 C12[13]CH19+ 1 176.152 -5.12 177.1271 C12H17O+ 2 177.1274 -1.84 178.1302 C11[13]CH17O+ 1 178.1313 -6.13 179.1423 C12H19O+ 2 179.143 -4.33 183.1165 C14H15+ 2 183.1168 -1.53 185.1321 C14H17+ 2 185.1325 -2 187.1114 C13H15O+ 2 187.1117 -1.71 187.1477 C14H19+ 2 187.1481 -2.47 188.1512 C13[13]CH19+ 1 188.152 -4.49 189.127 C13H17O+ 2 189.1274 -2 189.1632 C14H21+ 2 189.1638 -3.2 191.1426 C13H19O+ 2 191.143 -2.19 192.1058 C8H18NO2S+ 2 192.1053 2.88 194.1014 C8H18NO2[34]S+ 1 194.1016 -1.08 197.1321 C15H17+ 2 197.1325 -1.99 199.1478 C15H19+ 2 199.1481 -1.86 201.1269 C14H17O+ 2 201.1274 -2.54 201.1633 C15H21+ 2 201.1638 -2.3 203.1427 C14H19O+ 2 203.143 -1.45 203.1791 C15H23+ 2 203.1794 -1.51 205.1583 C14H21O+ 2 205.1587 -1.7 211.1478 C16H19+ 2 211.1481 -1.73 212.1524 C15[13]CH19+ 1 212.152 1.52 213.1631 C16H21+ 2 213.1638 -3.38 215.1425 C15H19O+ 2 215.143 -2.47 215.179 C16H23+ 2 215.1794 -1.83 217.1583 C15H21O+ 2 217.1587 -1.75 221.1531 C14H21O2+ 2 221.1536 -2.23 225.1633 C17H21+ 2 225.1638 -2.04 227.1791 C17H23+ 2 227.1794 -1.24 228.1821 C16[13]CH23+ 1 228.1833 -5.3 229.1582 C16H21O+ 2 229.1587 -2.19 229.1947 C17H25+ 2 229.1951 -1.44 233.1529 C15H21O2+ 2 233.1536 -3.21 235.1685 C15H23O2+ 2 235.1693 -3.15 239.1788 C18H23+ 2 239.1794 -2.79 241.1945 C18H25+ 2 241.1951 -2.33 243.1733 C17H23O+ 2 243.1743 -4.2 243.2099 C18H27+ 2 243.2107 -3.46 245.1898 C17H25O+ 2 245.19 -0.59 246.1932 C16[13]CH25O+ 1 246.1939 -2.71 257.2261 C19H29+ 2 257.2264 -1.08 267.2107 C20H27+ 2 267.2107 -0.27 268.2135 C19[13]CH27+ 1 268.2146 -4.32 285.2211 C20H29O+ 2 285.2213 -0.67 286.2244 C19[13]CH29O+ 1 286.2252 -2.71 303.2315 C20H31O2+ 2 303.2319 -1.07 PK$NUM_PEAK: 90 PK$PEAK: m/z int. rel.int. 119.016 881340 350 119.0853 89940 35 120.0188 28888 11 121.0118 22944 9 121.1008 74736 29 123.0799 23068 9 123.1164 21644 8 125.0957 19200 7 131.0851 42164 16 133.1009 163300 64 134.1042 14936 5 135.0799 35076 13 135.1164 56664 22 137.0957 24388 9 137.1322 17704 7 143.0852 28100 11 145.1007 98836 39 147.0799 28584 11 147.1166 138840 55 148.1198 14576 5 149.0958 153964 61 149.132 62876 25 150.0988 14092 5 151.1112 14604 5 155.0853 17004 6 157.1007 55016 21 159.1164 120236 47 160.1199 14928 5 161.0956 51792 20 161.1321 105620 42 162.1357 12580 5 163.1114 497608 197 163.1479 33880 13 164.1145 42980 17 165.1268 37332 14 169.1004 38384 15 171.1163 72024 28 173.0954 15888 6 173.1321 118220 47 174.1356 15696 6 175.1112 111744 44 175.1477 110488 43 176.115 12908 5 176.1511 14248 5 177.1271 153480 61 178.1302 16372 6 179.1423 15472 6 183.1165 34092 13 185.1321 72684 28 187.1114 18988 7 187.1477 97640 38 188.1512 12712 5 189.127 52660 20 189.1632 26124 10 191.1426 44020 17 192.1058 2511344 999 194.1014 112340 44 197.1321 50584 20 199.1478 46140 18 201.1269 17632 7 201.1633 64072 25 203.1427 87116 34 203.1791 16452 6 205.1583 29644 11 211.1478 63624 25 212.1524 14816 5 213.1631 29500 11 215.1425 45320 18 215.179 33664 13 217.1583 33176 13 221.1531 51992 20 225.1633 31492 12 227.1791 75972 30 228.1821 14696 5 229.1582 42436 16 229.1947 49048 19 233.1529 25036 9 235.1685 16220 6 239.1788 13244 5 241.1945 21296 8 243.1733 13208 5 243.2099 13112 5 245.1898 80680 32 246.1932 13012 5 257.2261 39820 15 267.2107 98652 39 268.2135 18644 7 285.2211 98128 39 286.2244 18272 7 303.2315 29172 11 //