ACCESSION: MSBNK-Athens_Univ-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
//
