MassBank Record: AU105505

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Tiamulin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU105505
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.21
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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.916 min AC$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 494.3347 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$SPLASH: splash10-00kf-0900000000-680b97999b88640ad153 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0552 C9H7+ 2 115.0542 8.69 117.0707 C9H9+ 2 117.0699 7.38 119.0172 C4H7O2S+ 1 119.0161 8.74 119.0866 C9H11+ 2 119.0855 8.62 120.0201 C3[13]CH7O2S+ 1 120.02 0.5 120.0898 C8[13]CH11+ 1 120.0894 2.68 121.0128 C4H7O2[34]S+ 1 121.0125 2.7 121.0656 C8H9O+ 2 121.0648 6.29 121.1021 C9H13+ 2 121.1012 7.52 122.1055 C8[13]CH13+ 1 122.1051 3.47 123.0812 C8H11O+ 2 123.0804 6.11 123.1179 C9H15+ 2 123.1168 8.67 125.0975 C8H13O+ 2 125.0961 11.42 128.0625 C10H8+ 2 128.0621 3.84 129.0704 C10H9+ 2 129.0699 3.88 130.0779 C10H10+ 2 130.0777 1.35 131.0864 C10H11+ 2 131.0855 6.67 132.0895 C9[13]CH11+ 1 132.0894 0.82 133.1023 C10H13+ 2 133.1012 8.34 134.1054 C9[13]CH13+ 1 134.1051 2.48 135.0812 C9H11O+ 2 135.0804 5.75 135.1178 C10H15+ 2 135.1168 7.47 136.1223 C9[13]CH15+ 1 136.1207 11.5 137.0969 C9H13O+ 2 137.0961 6.17 137.1337 C10H17+ 2 137.1325 9.19 141.0706 C11H9+ 2 141.0699 5.13 142.0791 C11H10+ 2 142.0777 10.08 143.0864 C11H11+ 2 143.0855 6.31 144.093 C11H12+ 1 144.0934 -2.32 145.0663 C10H9O+ 2 145.0648 10.72 145.1022 C11H13+ 2 145.1012 6.96 146.1061 C10[13]CH13+ 1 146.1051 6.83 147.0813 C10H11O+ 2 147.0804 5.98 147.1178 C11H15+ 2 147.1168 6.89 148.1214 C10[13]CH15+ 1 148.1207 4.84 149.0973 C10H13O+ 2 149.0961 7.78 149.1338 C11H17+ 2 149.1325 9.17 150.1011 C9[13]CH13O+ 1 150.1 7.1 151.1128 C10H15O+ 2 151.1117 6.79 155.0863 C12H11+ 2 155.0855 5.06 156.0938 C12H12+ 2 156.0934 3.16 157.1021 C12H13+ 2 157.1012 6.17 158.1078 C11[13]CH13+ 1 158.1051 17.39 159.0817 C11H11O+ 2 159.0804 7.71 159.118 C12H15+ 2 159.1168 7.54 160.1218 C11[13]CH15+ 1 160.1207 6.39 161.097 C11H13O+ 2 161.0961 5.66 161.1335 C12H17+ 2 161.1325 6.49 162.1016 C10[13]CH13O+ 1 162.1 9.66 162.1382 C11[13]CH17+ 1 162.1364 11.03 163.1132 C11H15O+ 2 163.1117 8.91 163.1496 C12H19+ 2 163.1481 8.72 164.1167 C10[13]CH15O+ 1 164.1156 6.73 165.1281 C11H17O+ 2 165.1274 4.41 169.1022 C13H13+ 2 169.1012 6.17 170.1099 C13H14+ 2 170.109 5.11 171.1177 C13H15+ 2 171.1168 4.83 172.1229 C12[13]CH15+ 1 172.1207 12.62 173.097 C12H13O+ 2 173.0961 5.36 173.1339 C13H17+ 2 173.1325 8.08 174.1372 C12[13]CH17+ 1 174.1364 4.64 175.1128 C12H15O+ 2 175.1117 6.25 175.1492 C13H19+ 2 175.1481 6.29 176.1169 C11[13]CH15O+ 1 176.1156 6.88 176.1531 C12[13]CH19+ 1 176.152 5.93 177.1288 C12H17O+ 2 177.1274 7.75 177.1646 C13H21+ 2 177.1638 4.9 178.1323 C11[13]CH17O+ 1 178.1313 5.86 179.1448 C9H23OS+ 2 179.1464 -8.77 182.1101 C14H14+ 2 182.109 5.85 183.1179 C14H15+ 2 183.1168 6.11 184.123 C13[13]CH15+ 1 184.1207 12.37 185.134 C14H17+ 2 185.1325 8.47 186.1386 C13[13]CH17+ 1 186.1364 12.11 187.1136 C10H19OS+ 2 187.1151 -8.3 187.1495 C14H19+ 2 187.1481 7.3 188.1536 C13[13]CH19+ 1 188.152 8.13 189.1287 C13H17O+ 2 189.1274 6.78 189.1653 C14H21+ 2 189.1638 8.22 190.1333 C12[13]CH17O+ 1 190.1313 10.36 191.1444 C13H19O+ 2 191.143 7.04 192.1073 C8H18NO2S+ 1 192.1053 10.44 193.1102 C7[13]CH18NO2S+ 1 193.1092 5.52 193.1606 C10H25OS+ 2 193.1621 -7.42 194.103 C8H18NO2[34]S+ 1 194.1016 7.28 196.1261 C15H16+ 2 196.1247 7.15 197.1339 C15H17+ 2 197.1325 7.15 198.1402 C15H18+ 2 198.1403 -0.62 199.1493 C15H19+ 2 199.1481 5.96 200.1552 C14[13]CH19+ 1 200.152 15.78 201.1289 C14H17O+ 2 201.1274 7.47 201.1656 C12H25S+ 2 201.1671 -7.92 202.168 C11[13]CH25S+ 1 202.1711 -15.17 203.1445 C14H19O+ 2 203.143 7.09 203.1814 C12H27S+ 2 203.1828 -7.01 205.1606 C11H25OS+ 2 205.1621 -7.01 211.15 C13H23S+ 2 211.1515 -7.28 212.1564 C16H20+ 2 212.156 2 213.1651 C16H21+ 2 213.1638 6.01 215.1451 C12H23OS+ 2 215.1464 -6.11 215.1814 C13H27S+ 2 215.1828 -6.47 217.1605 C12H25OS+ 2 217.1621 -7.18 221.1546 C14H21O2+ 2 221.1536 4.72 225.165 C17H21+ 2 225.1638 5.26 226.1707 C17H22+ 2 226.1716 -3.95 227.181 C17H23+ 2 227.1794 7.06 228.1849 C16[13]CH23+ 1 228.1833 7.09 229.161 C13H25OS+ 2 229.1621 -4.49 229.1976 C14H29S+ 2 229.1984 -3.77 230.1676 C16H22O+ 2 230.1665 4.59 239.1814 C15H27S+ 2 239.1828 -5.91 241.198 C15H29S+ 3 241.1984 -1.89 245.1939 C14H29OS+ 3 245.1934 2.27 257.2265 C19H29+ 2 257.2264 0.39 267.2129 C17H31S+ 3 267.2141 -4.58 285.2242 C17H33OS+ 3 285.2247 -1.58 PK$NUM_PEAK: 116 PK$PEAK: m/z int. rel.int. 115.0552 2204 8 117.0707 3564 14 119.0172 129976 521 119.0866 23048 92 120.0201 6924 27 120.0898 2860 11 121.0128 5716 22 121.0656 4464 17 121.1021 18816 75 122.1055 1996 8 123.0812 6372 25 123.1179 3728 14 125.0975 3584 14 128.0625 2312 9 129.0704 4228 16 130.0779 1628 6 131.0864 14780 59 132.0895 1988 7 133.1023 41936 168 134.1054 3680 14 135.0812 10980 44 135.1178 10832 43 136.1223 1256 5 137.0969 6024 24 137.1337 2748 11 141.0706 2172 8 142.0791 2476 9 143.0864 10300 41 144.093 2220 8 145.0663 1384 5 145.1022 25460 102 146.1061 2980 11 147.0813 6796 27 147.1178 28040 112 148.1214 3244 13 149.0973 28456 114 149.1338 8484 34 150.1011 3600 14 151.1128 3132 12 155.0863 5472 21 156.0938 3488 14 157.1021 14256 57 158.1078 3164 12 159.0817 1964 7 159.118 28044 112 160.1218 4148 16 161.097 10908 43 161.1335 18408 73 162.1016 1704 6 162.1382 2920 11 163.1132 69488 278 163.1496 4448 17 164.1167 8836 35 165.1281 5696 22 169.1022 9248 37 170.1099 3096 12 171.1177 15192 60 172.1229 2432 9 173.097 3800 15 173.1339 19388 77 174.1372 2860 11 175.1128 17072 68 175.1492 16748 67 176.1169 2980 11 176.1531 2220 8 177.1288 19612 78 177.1646 2064 8 178.1323 2776 11 179.1448 2444 9 182.1101 2188 8 183.1179 8424 33 184.123 1876 7 185.134 13596 54 186.1386 2380 9 187.1136 4340 17 187.1495 15256 61 188.1536 2680 10 189.1287 9152 36 189.1653 3772 15 190.1333 1292 5 191.1444 6808 27 192.1073 248880 999 193.1102 19436 78 193.1606 1712 6 194.103 7752 31 196.1261 2008 8 197.1339 9188 36 198.1402 2872 11 199.1493 7540 30 200.1552 1808 7 201.1289 3816 15 201.1656 8640 34 202.168 1680 6 203.1445 8768 35 203.1814 2624 10 205.1606 3316 13 211.15 8268 33 212.1564 2824 11 213.1651 4720 18 215.1451 6020 24 215.1814 3336 13 217.1605 2928 11 221.1546 2816 11 225.165 4292 17 226.1707 1532 6 227.181 6496 26 228.1849 1824 7 229.161 4728 18 229.1976 4632 18 230.1676 1720 6 239.1814 2004 8 241.198 2140 8 245.1939 3156 12 257.2265 1868 7 267.2129 4516 18 285.2242 3480 13 //