ACCESSION: MSBNK-Athens_Univ-AU105511
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; HILIC; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 6.131 min
AC$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 494.3313
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$SPLASH: splash10-00kf-0900000000-6ae56c293a15a293ea0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.054 C9H7+ 1 115.0542 -1.83
117.0697 C9H9+ 1 117.0699 -1.73
119.016 C4H7O2S+ 1 119.0161 -1.33
119.0853 C9H11+ 1 119.0855 -2.14
120.0188 C3[13]CH7O2S+ 1 120.02 -10.38
120.0886 C8[13]CH11+ 1 120.0894 -7.23
121.0117 C4H7O2[34]S+ 1 121.0125 -6.69
121.0644 C8H9O+ 1 121.0648 -3.36
121.1009 C9H13+ 1 121.1012 -2.36
122.1042 C8[13]CH13+ 1 122.1051 -6.86
123.08 C8H11O+ 1 123.0804 -3.62
123.1161 C9H15+ 1 123.1168 -6.28
125.0957 C8H13O+ 1 125.0961 -3.02
128.0615 C10H8+ 1 128.0621 -3.98
129.0692 C10H9+ 1 129.0699 -5.35
131.085 C10H11+ 1 131.0855 -3.74
133.1007 C10H13+ 1 133.1012 -3.55
134.1041 C9[13]CH13+ 1 134.1051 -7.35
135.0799 C9H11O+ 1 135.0804 -4.15
135.1163 C10H15+ 1 135.1168 -4.1
137.0955 C9H13O+ 1 137.0961 -4.31
137.1321 C10H17+ 1 137.1325 -2.62
141.0694 C11H9+ 1 141.0699 -3.14
142.0768 C11H10+ 1 142.0777 -6.08
143.0849 C11H11+ 1 143.0855 -4.37
144.0914 C11H12+ 1 144.0934 -13.32
145.1006 C11H13+ 1 145.1012 -3.74
146.1043 C10[13]CH13+ 1 146.1051 -5.25
147.0798 C10H11O+ 1 147.0804 -4.16
147.1163 C11H15+ 1 147.1168 -3.3
148.1194 C10[13]CH15+ 1 148.1207 -8.74
149.0957 C10H13O+ 1 149.0961 -2.87
149.1319 C11H17+ 1 149.1325 -3.75
150.0987 C9[13]CH13O+ 1 150.1 -8.53
151.111 C10H15O+ 1 151.1117 -4.63
155.0847 C12H11+ 1 155.0855 -5.24
156.092 C12H12+ 1 156.0934 -8.54
157.1005 C12H13+ 1 157.1012 -4.08
158.1066 C11[13]CH13+ 1 158.1051 9.66
159.0798 C11H11O+ 1 159.0804 -3.87
159.1162 C12H15+ 2 159.1168 -3.71
160.1203 C11[13]CH15+ 1 160.1207 -2.42
161.0952 C11H13O+ 1 161.0961 -5.33
161.132 C12H17+ 2 161.1325 -3.25
162.1359 C11[13]CH17+ 1 162.1364 -3.07
163.1113 C11H15O+ 2 163.1117 -2.91
164.1143 C10[13]CH15O+ 1 164.1156 -8.09
165.1266 C11H17O+ 1 165.1274 -5
169.1004 C13H13+ 2 169.1012 -4.86
170.1066 C13H14+ 1 170.109 -14.06
171.1163 C13H15+ 2 171.1168 -2.9
172.1206 C12[13]CH15+ 1 172.1207 -0.7
173.0956 C12H13O+ 2 173.0961 -2.69
173.1319 C13H17+ 2 173.1325 -3.21
174.1357 C12[13]CH17+ 1 174.1364 -4.09
175.1112 C12H15O+ 2 175.1117 -3.33
175.1475 C13H19+ 2 175.1481 -3.5
176.115 C11[13]CH15O+ 1 176.1156 -3.83
176.1511 C12[13]CH19+ 1 176.152 -5.28
177.1269 C12H17O+ 2 177.1274 -2.95
178.1302 C11[13]CH17O+ 1 178.1313 -6.1
179.1424 C12H19O+ 2 179.143 -3.57
182.1081 C14H14+ 2 182.109 -4.99
183.116 C14H15+ 2 183.1168 -4.42
185.1319 C14H17+ 2 185.1325 -3.3
186.1366 C13[13]CH17+ 1 186.1364 1.39
187.1108 C13H15O+ 2 187.1117 -4.98
187.1476 C14H19+ 2 187.1481 -2.97
188.1511 C13[13]CH19+ 1 188.152 -4.98
189.1267 C13H17O+ 2 189.1274 -3.59
189.1629 C14H21+ 2 189.1638 -4.57
191.1425 C13H19O+ 2 191.143 -2.79
192.1049 C8H18NO2S+ 2 192.1053 -2.03
193.1079 C7[13]CH18NO2S+ 1 193.1092 -6.51
194.1008 C8H18NO2[34]S+ 1 194.1016 -4.47
196.124 C15H16+ 2 196.1247 -3.36
197.1318 C15H17+ 2 197.1325 -3.48
198.1373 C14[13]CH17+ 1 198.1364 4.73
199.1477 C15H19+ 2 199.1481 -2.2
201.1264 C14H17O+ 2 201.1274 -4.77
201.1631 C15H21+ 2 201.1638 -3.54
203.1422 C14H19O+ 2 203.143 -3.93
203.1785 C15H23+ 2 203.1794 -4.47
205.1576 C14H21O+ 2 205.1587 -5.24
211.1473 C16H19+ 2 211.1481 -3.99
212.1521 C16H20+ 1 212.156 -18.2
213.1627 C16H21+ 2 213.1638 -4.82
215.1422 C15H19O+ 2 215.143 -4.07
215.1789 C16H23+ 2 215.1794 -2.61
217.1573 C15H21O+ 2 217.1587 -6.21
221.1529 C14H21O2+ 2 221.1536 -3.02
225.1628 C17H21+ 2 225.1638 -4.55
227.179 C17H23+ 2 227.1794 -2.06
229.1579 C16H21O+ 2 229.1587 -3.54
229.1944 C17H25+ 2 229.1951 -2.86
241.1946 C18H25+ 2 241.1951 -2
245.1891 C17H25O+ 2 245.19 -3.77
267.2103 C20H27+ 2 267.2107 -1.62
285.2208 C20H29O+ 2 285.2213 -1.84
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
115.054 9328 5
117.0697 19924 10
119.016 982756 540
119.0853 127384 70
120.0188 35008 19
120.0886 14112 7
121.0117 30928 17
121.0644 18072 9
121.1009 102200 56
122.1042 9952 5
123.08 27784 15
123.1161 16172 8
125.0957 15988 8
128.0615 11592 6
129.0692 20540 11
131.085 79052 43
133.1007 219468 120
134.1041 20544 11
135.0799 45868 25
135.1163 59760 32
137.0955 25056 13
137.1321 10140 5
141.0694 9852 5
142.0768 14508 7
143.0849 49328 27
144.0914 11484 6
145.1006 138144 76
146.1043 16064 8
147.0798 33832 18
147.1163 143056 78
148.1194 15672 8
149.0957 162572 89
149.1319 44592 24
150.0987 16040 8
151.111 13652 7
155.0847 30112 16
156.092 17052 9
157.1005 78156 42
158.1066 16096 8
159.0798 12920 7
159.1162 149296 82
160.1203 20108 11
161.0952 57540 31
161.132 97796 53
162.1359 11832 6
163.1113 436148 239
164.1143 42832 23
165.1266 24724 13
169.1004 48496 26
170.1066 17368 9
171.1163 81196 44
172.1206 12480 6
173.0956 18448 10
173.1319 111684 61
174.1357 14584 8
175.1112 94580 52
175.1475 82896 45
176.115 10484 5
176.1511 10664 5
177.1269 120236 66
178.1302 14136 7
179.1424 10208 5
182.1081 12820 7
183.116 39100 21
185.1319 70292 38
186.1366 12664 6
187.1108 20600 11
187.1476 82360 45
188.1511 10724 5
189.1267 38836 21
189.1629 18444 10
191.1425 30140 16
192.1049 1815772 999
193.1079 100492 55
194.1008 37828 20
196.124 11120 6
197.1318 44232 24
198.1373 10772 5
199.1477 43420 23
201.1264 14540 7
201.1631 40596 22
203.1422 43756 24
203.1785 9264 5
205.1576 14520 7
211.1473 42760 23
212.1521 12920 7
213.1627 21028 11
215.1422 25076 13
215.1789 17256 9
217.1573 17088 9
221.1529 12468 6
225.1628 18140 9
227.179 35152 19
229.1579 17804 9
229.1944 22036 12
241.1946 9100 5
245.1891 15308 8
267.2103 22048 12
285.2208 14892 8
//
