ACCESSION: MSBNK-Athens_Univ-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
//