ACCESSION: MSBNK-Athens_Univ-AU105509
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; HILIC; CE: 30 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 30 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 494.3298
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$SPLASH: splash10-0006-0920000000-1f67ffb8534fbc49f64e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0156 C4H7O2S+ 2 119.0161 -4.81
119.085 C9H11+ 1 119.0855 -4.27
121.1005 C9H13+ 1 121.1012 -5.57
123.1165 C9H15+ 1 123.1168 -2.7
131.0846 C10H11+ 1 131.0855 -7.35
133.1005 C10H13+ 1 133.1012 -5.27
135.0796 C9H11O+ 1 135.0804 -6
135.1163 C10H15+ 1 135.1168 -3.77
145.1002 C11H13+ 1 145.1012 -6.56
147.1159 C11H15+ 1 147.1168 -6.21
149.0952 C10H13O+ 1 149.0961 -5.74
149.1315 C11H17+ 1 149.1325 -6.59
157.1002 C12H13+ 1 157.1012 -6.02
159.1159 C12H15+ 1 159.1168 -5.68
161.0951 C11H13O+ 1 161.0961 -6.3
161.1317 C12H17+ 1 161.1325 -5
163.111 C11H15O+ 1 163.1117 -4.39
163.1474 C12H19+ 2 163.1481 -4.23
164.114 C10[13]CH15O+ 1 164.1156 -10.24
165.1263 C11H17O+ 1 165.1274 -6.35
169.1003 C13H13+ 1 169.1012 -5.44
171.1158 C13H15+ 1 171.1168 -6.1
173.1316 C13H17+ 2 173.1325 -5.15
175.1109 C12H15O+ 2 175.1117 -4.86
175.1473 C13H19+ 2 175.1481 -4.68
177.1268 C12H17O+ 2 177.1274 -3.1
179.142 C12H19O+ 2 179.143 -5.57
183.1158 C14H15+ 2 183.1168 -5.47
185.1316 C14H17+ 2 185.1325 -4.78
187.1474 C14H19+ 2 187.1481 -3.94
189.1263 C13H17O+ 2 189.1274 -5.63
189.1628 C14H21+ 2 189.1638 -5.23
191.1421 C13H19O+ 2 191.143 -5.09
192.1062 C8H18NO2S+ 2 192.1053 4.84
193.1078 C11H15NO2+ 2 193.1097 -9.91
194.1012 C11H16NS+ 3 194.0998 7.12
197.1317 C15H17+ 2 197.1325 -3.74
199.147 C15H19+ 2 199.1481 -5.52
201.1628 C15H21+ 2 201.1638 -4.72
203.1421 C14H19O+ 2 203.143 -4.5
203.1784 C15H23+ 2 203.1794 -5.22
205.1579 C14H21O+ 2 205.1587 -4.05
211.1473 C16H19+ 2 211.1481 -3.91
213.1628 C16H21+ 2 213.1638 -4.67
215.1424 C15H19O+ 2 215.143 -3.03
215.1787 C16H23+ 2 215.1794 -3.28
217.1577 C15H21O+ 2 217.1587 -4.35
221.1529 C14H21O2+ 2 221.1536 -3.34
225.1631 C17H21+ 2 225.1638 -2.93
227.1786 C17H23+ 2 227.1794 -3.5
228.1816 C16[13]CH23+ 1 228.1833 -7.44
229.1577 C16H21O+ 2 229.1587 -4.36
229.1942 C17H25+ 2 229.1951 -3.63
231.173 C16H23O+ 2 231.1743 -5.66
233.1528 C15H21O2+ 2 233.1536 -3.67
235.1685 C15H23O2+ 2 235.1693 -3.16
241.1939 C18H25+ 2 241.1951 -4.92
243.173 C17H23O+ 2 243.1743 -5.56
243.21 C18H27+ 2 243.2107 -3.14
245.1895 C17H25O+ 2 245.19 -2.01
246.1923 C16[13]CH25O+ 1 246.1939 -6.29
247.1682 C16H23O2+ 2 247.1693 -4.21
247.2045 C17H27O+ 2 247.2056 -4.62
257.2257 C19H29+ 2 257.2264 -2.73
258.2287 C18[13]CH29+ 1 258.2303 -6.2
259.2046 C18H27O+ 2 259.2056 -4.09
267.2102 C20H27+ 2 267.2107 -2.02
268.213 C19[13]CH27+ 1 268.2146 -5.94
275.2357 C19H31O+ 2 275.2369 -4.48
285.2209 C20H29O+ 2 285.2213 -1.55
286.224 C19[13]CH29O+ 1 286.2252 -4.17
303.2315 C20H31O2+ 2 303.2319 -1.34
304.2341 C19[13]CH31O2+ 1 304.2358 -5.54
494.3299 C28H48NO4S+ 1 494.3299 0.16
495.3329 C27[13]CH48NO4S+ 1 495.3338 -1.68
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
119.0156 234548 93
119.085 32780 13
121.1005 28404 11
123.1165 13756 5
131.0846 17280 6
133.1005 68076 27
135.0796 15740 6
135.1163 28400 11
145.1002 35944 14
147.1159 63972 25
149.0952 58248 23
149.1315 35724 14
157.1002 21276 8
159.1159 55524 22
161.0951 24748 9
161.1317 52048 20
163.111 287540 114
163.1474 26112 10
164.114 26956 10
165.1263 26272 10
169.1003 14648 5
171.1158 30900 12
173.1316 56828 22
175.1109 64764 25
175.1473 60868 24
177.1268 99240 39
179.142 13132 5
183.1158 15924 6
185.1316 34100 13
187.1474 50684 20
189.1263 35216 13
189.1628 19772 7
191.1421 30524 12
192.1062 2513304 999
193.1078 704464 280
194.1012 213488 84
197.1317 27940 11
199.147 24144 9
201.1628 35108 13
203.1421 64552 25
203.1784 13124 5
205.1579 23500 9
211.1473 46168 18
213.1628 21100 8
215.1424 34352 13
215.1787 34180 13
217.1577 32188 12
221.1529 90272 35
225.1631 23328 9
227.1786 70332 27
228.1816 13332 5
229.1577 35912 14
229.1942 50988 20
231.173 12964 5
233.1528 35244 14
235.1685 25608 10
241.1939 20816 8
243.173 12752 5
243.21 14420 5
245.1895 189748 75
246.1923 32936 13
247.1682 14996 5
247.2045 14444 5
257.2257 73060 29
258.2287 13484 5
259.2046 15632 6
267.2102 159320 63
268.213 30336 12
275.2357 16420 6
285.2209 287704 114
286.224 52684 20
303.2315 135552 53
304.2341 25992 10
494.3299 133848 53
495.3329 40676 16
//
