MassBank Record: AU105504

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Tiamulin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU105504
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.20
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 40 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$CHROMATOGRAPHY: RETENTION_TIME 7.888 min AC$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 494.3343 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$SPLASH: splash10-0006-0910000000-7a7403b84fe0b950a42e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0168 C4H7O2S+ 1 119.0161 5.9 119.0864 C9H11+ 2 119.0855 7.38 120.0196 C3[13]CH7O2S+ 1 120.02 -3.27 121.1019 C9H13+ 2 121.1012 6.12 123.0812 C8H11O+ 2 123.0804 6.5 123.1175 C9H15+ 2 123.1168 5.84 131.0862 C10H11+ 2 131.0855 4.98 133.1019 C10H13+ 2 133.1012 5.79 135.081 C9H11O+ 2 135.0804 4.15 135.1177 C10H15+ 2 135.1168 6.6 137.0968 C9H13O+ 2 137.0961 5.41 143.0862 C11H11+ 2 143.0855 4.83 145.102 C11H13+ 2 145.1012 5.7 147.0812 C10H11O+ 2 147.0804 5.14 147.1176 C11H15+ 2 147.1168 5.26 149.0967 C10H13O+ 2 149.0961 4.07 149.1332 C11H17+ 2 149.1325 5.12 157.1019 C12H13+ 2 157.1012 4.76 159.1176 C12H15+ 2 159.1168 4.72 161.0971 C11H13O+ 2 161.0961 6.2 161.1334 C12H17+ 2 161.1325 6 163.1129 C11H15O+ 2 163.1117 6.82 163.1488 C12H19+ 2 163.1481 4.35 164.1157 C10[13]CH15O+ 1 164.1156 0.49 165.1283 C11H17O+ 2 165.1274 5.27 169.1018 C13H13+ 2 169.1012 3.52 171.1172 C13H15+ 2 171.1168 2.02 173.1334 C13H17+ 2 173.1325 5.16 175.1127 C12H15O+ 2 175.1117 5.42 175.1493 C13H19+ 2 175.1481 6.59 177.1284 C12H17O+ 2 177.1274 5.82 183.1175 C14H15+ 2 183.1168 3.86 185.1335 C14H17+ 2 185.1325 5.59 187.1134 C10H19OS+ 2 187.1151 -8.99 187.1491 C14H19+ 2 187.1481 5 189.1286 C13H17O+ 2 189.1274 6.18 189.1648 C14H21+ 2 189.1638 5.51 191.144 C13H19O+ 2 191.143 4.94 192.1069 C8H18NO2S+ 1 192.1053 8.3 193.1096 C7[13]CH18NO2S+ 1 193.1092 2.35 194.1029 C8H18NO2[34]S+ 1 194.1016 6.37 197.1339 C15H17+ 2 197.1325 7.19 199.1497 C15H19+ 2 199.1481 7.77 201.1651 C15H21+ 2 201.1638 6.41 203.1442 C14H19O+ 2 203.143 5.79 205.1602 C14H21O+ 2 205.1587 7.15 211.1494 C16H19+ 2 211.1481 5.83 213.1653 C16H21+ 2 213.1638 7.04 215.1446 C15H19O+ 2 215.143 7.3 215.1813 C13H27S+ 2 215.1828 -7.17 217.1603 C15H21O+ 2 217.1587 7.57 221.1554 C11H25O2S+ 2 221.157 -7.09 225.1651 C17H21+ 2 225.1638 5.71 227.1814 C14H27S+ 2 227.1828 -6.27 229.1604 C13H25OS+ 2 229.1621 -7.28 229.1964 C17H25+ 2 229.1951 5.65 241.1971 C15H29S+ 2 241.1984 -5.54 245.192 C14H29OS+ 2 245.1934 -5.56 257.2277 C19H29+ 2 257.2264 4.96 267.2125 C17H31S+ 2 267.2141 -6.06 285.2241 C17H33OS+ 3 285.2247 -2.03 303.2336 C17H35O2S+ 3 303.2352 -5.45 PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 119.0168 104748 120 119.0864 15996 18 120.0196 5712 6 121.1019 13384 15 123.0812 4664 5 123.1175 5180 5 131.0862 8392 9 133.1019 27060 31 135.081 7548 8 135.1177 10792 12 137.0968 5672 6 143.0862 6064 6 145.102 17796 20 147.0812 5284 6 147.1176 25540 29 149.0967 26620 30 149.1332 11692 13 157.1019 10748 12 159.1176 22964 26 161.0971 9012 10 161.1334 18552 21 163.1129 78352 89 163.1488 8024 9 164.1157 10304 11 165.1283 6488 7 169.1018 6376 7 171.1172 12432 14 173.1334 19440 22 175.1127 18328 21 175.1493 18748 21 177.1284 26920 30 183.1175 6960 7 185.1335 12772 14 187.1134 4392 5 187.1491 17268 19 189.1286 10088 11 189.1648 5228 6 191.144 8204 9 192.1069 870348 999 193.1096 58428 67 194.1029 21064 24 197.1339 9532 10 199.1497 9464 10 201.1651 13104 15 203.1442 16284 18 205.1602 6220 7 211.1494 12488 14 213.1653 5700 6 215.1446 9584 11 215.1813 6952 7 217.1603 6248 7 221.1554 9492 10 225.1651 6560 7 227.1814 13396 15 229.1604 8148 9 229.1964 9244 10 241.1971 4728 5 245.192 14316 16 257.2277 6840 7 267.2125 16096 18 285.2241 16484 18 303.2336 5812 6 //