ACCESSION: MSBNK-Athens_Univ-AU105501
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; CE: Ramp 25.5-38.2 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 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: 493.3226
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: KEGG
C12065
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 25.5-38.2 eV
AC$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 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 494.3339
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-0006-1910000000-dcba10789dcdb073f414
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0537 C4H7+ 1 55.0542 -9.93
69.0693 C5H9+ 1 69.0699 -8.93
73.0102 C3H5S+ 2 73.0106 -6.4
74.0959 C4H12N+ 1 74.0964 -6.69
79.0538 C6H7+ 1 79.0542 -5.9
81.0695 C6H9+ 1 81.0699 -5.14
83.085 C6H11+ 1 83.0855 -6.94
89.0594 C4H9O2+ 1 89.0597 -3.21
93.0698 C7H9+ 2 93.0699 -1.25
95.0856 C7H11+ 2 95.0855 0.77
97.0649 C6H9O+ 2 97.0648 1.33
97.1011 C7H13+ 1 97.1012 -0.59
99.0444 C5H7O2+ 2 99.0441 3.78
100.1124 C6H14N+ 1 100.1121 3.34
105.0703 C8H9+ 2 105.0699 4.12
107.0866 C8H11+ 2 107.0855 9.84
109.0664 C7H9O+ 2 109.0648 14.38
109.1025 C8H13+ 2 109.1012 12.04
119.0169 C4H7O2S+ 3 119.0161 6.5
119.086 C9H11+ 2 119.0855 3.81
120.0194 C7H4O2+ 2 120.0206 -9.75
121.1017 C9H13+ 2 121.1012 4.57
123.1172 C9H15+ 2 123.1168 3.03
133.1015 C10H13+ 2 133.1012 2.5
135.1169 C10H15+ 2 135.1168 0.62
145.1011 C11H13+ 2 145.1012 -0.53
147.1172 C11H15+ 2 147.1168 2.54
149.0962 C10H13O+ 2 149.0961 0.8
149.1326 C11H17+ 2 149.1325 1.03
157.101 C12H13+ 2 157.1012 -1.13
159.1171 C12H15+ 2 159.1168 1.53
161.0959 C11H13O+ 2 161.0961 -1.37
161.1327 C12H17+ 2 161.1325 1.38
163.1119 C11H15O+ 2 163.1117 0.67
163.1481 C12H19+ 2 163.1481 -0.35
164.1152 C11H16O+ 2 164.1196 -26.54
165.127 C11H17O+ 2 165.1274 -2.31
171.1169 C13H15+ 2 171.1168 0.19
173.1327 C13H17+ 2 173.1325 1
175.112 C12H15O+ 2 175.1117 1.53
175.1488 C13H19+ 2 175.1481 3.79
177.1278 C12H17O+ 2 177.1274 2.36
185.133 C14H17+ 2 185.1325 2.77
187.1484 C14H19+ 2 187.1481 1.67
189.1273 C13H17O+ 2 189.1274 -0.43
191.1433 C13H19O+ 2 191.143 1.61
192.1062 C8H18NO2S+ 2 192.1053 4.76
193.1089 C11H15NO2+ 3 193.1097 -4.14
194.1022 C11H16NS+ 4 194.0998 12.33
197.1327 C15H17+ 2 197.1325 0.98
199.1487 C15H19+ 2 199.1481 2.78
201.1649 C15H21+ 3 201.1638 5.78
203.1437 C14H19O+ 3 203.143 3.39
211.1491 C16H19+ 3 211.1481 4.8
213.1647 C16H21+ 3 213.1638 4.24
215.1432 C15H19O+ 3 215.143 0.78
215.1802 C16H23+ 3 215.1794 3.64
217.1606 C12H25OS+ 3 217.1621 -6.6
221.1544 C14H21O2+ 3 221.1536 3.41
227.1802 C17H23+ 3 227.1794 3.23
229.1595 C16H21O+ 3 229.1587 3.57
229.1965 C17H25+ 3 229.1951 6.25
233.1544 C15H21O2+ 3 233.1536 3.4
245.1914 C17H25O+ 3 245.19 5.7
246.1947 C17H26O+ 4 246.1978 -12.46
257.2276 C19H29+ 3 257.2264 4.95
267.2124 C20H27+ 4 267.2107 6.15
268.2157 C20H28+ 5 268.2186 -10.71
285.2232 C17H33OS+ 5 285.2247 -5.09
286.2267 C20H30O+ 5 286.2291 -8.48
303.234 C17H35O2S+ 4 303.2352 -4.02
304.2371 C20H32O2+ 5 304.2397 -8.55
494.3338 C28H48NO4S+ 1 494.3299 8.02
495.3371 C27H47N2O4S+ 1 495.3251 24.22
496.3382 C27H48N2O4S+ 3 496.3329 10.58
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
55.0537 5600 5
69.0693 6644 6
73.0102 21612 20
74.0959 65752 61
79.0538 6700 6
81.0695 65064 60
83.085 8756 8
89.0594 8400 7
93.0698 12420 11
95.0856 33908 31
97.0649 5616 5
97.1011 8368 7
99.0444 10280 9
100.1124 8264 7
105.0703 9600 8
107.0866 17812 16
109.0664 5412 5
109.1025 16076 14
119.0169 174796 162
119.086 19512 18
120.0194 6476 6
121.1017 15216 14
123.1172 7224 6
133.1015 23524 21
135.1169 8104 7
145.1011 12088 11
147.1172 17504 16
149.0962 18264 17
149.1326 9428 8
157.101 6624 6
159.1171 13664 12
161.0959 7096 6
161.1327 10608 9
163.1119 69168 64
163.1481 6856 6
164.1152 6636 6
165.127 5940 5
171.1169 7192 6
173.1327 15688 14
175.112 16952 15
175.1488 13536 12
177.1278 19564 18
185.133 9712 9
187.1484 11892 11
189.1273 6968 6
191.1433 6404 5
192.1062 1072972 999
193.1089 113864 106
194.1022 40212 37
197.1327 7480 6
199.1487 6548 6
201.1649 9032 8
203.1437 14820 13
211.1491 10748 10
213.1647 6056 5
215.1432 7480 6
215.1802 6932 6
217.1606 6592 6
221.1544 13820 12
227.1802 15888 14
229.1595 7348 6
229.1965 10256 9
233.1544 6912 6
245.1914 39404 36
246.1947 6500 6
257.2276 13376 12
267.2124 34568 32
268.2157 5748 5
285.2232 50804 47
286.2267 10360 9
303.234 31028 28
304.2371 6336 5
494.3338 90768 84
495.3371 35608 33
496.3382 6728 6
//
