ACCESSION: MSBNK-Athens_Univ-AU105503
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 7.863 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$FOCUSED_ION: BASE_PEAK 494.334
MS$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$SPLASH: splash10-0006-0900000000-330cc01e25deade8bdcb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0166 C4H7O2S+ 1 119.0161 4.2
  133.1019 C10H13+ 2 133.1012 5.38
  147.1177 C11H15+ 2 147.1168 5.83
  149.0969 C10H13O+ 2 149.0961 5.18
  159.1175 C12H15+ 2 159.1168 4.12
  161.1331 C12H17+ 2 161.1325 4.08
  163.1127 C11H15O+ 2 163.1117 5.79
  173.1331 C13H17+ 2 173.1325 3.84
  175.1129 C12H15O+ 2 175.1117 6.34
  175.1489 C13H19+ 2 175.1481 4.58
  177.1283 C12H17O+ 2 177.1274 4.97
  187.1489 C14H19+ 2 187.1481 4.04
  192.1069 C8H18NO2S+ 1 192.1053 8.41
  193.1099 C7[13]CH18NO2S+ 1 193.1092 3.74
  194.1028 C8H18NO2[34]S+ 1 194.1016 6.31
  203.1443 C14H19O+ 2 203.143 6.12
  211.1492 C16H19+ 2 211.1481 5
  221.1552 C14H21O2+ 2 221.1536 7.28
  227.1809 C17H23+ 2 227.1794 6.52
  229.1966 C17H25+ 2 229.1951 6.64
  245.1925 C14H29OS+ 3 245.1934 -3.45
  257.2281 C19H29+ 2 257.2264 6.53
  267.2126 C17H31S+ 3 267.2141 -5.43
  285.2236 C17H33OS+ 3 285.2247 -3.66
  286.2267 C16[13]CH33OS+ 1 286.2286 -6.47
  303.2338 C17H35O2S+ 3 303.2352 -4.73
  494.334 C28H48NO4S+ 1 494.3299 8.39
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  119.0166 39612 18
  133.1019 15408 7
  147.1177 13992 6
  149.0969 15180 7
  159.1175 11276 5
  161.1331 12004 5
  163.1127 58528 28
  173.1331 14660 7
  175.1129 14584 6
  175.1489 16224 7
  177.1283 21852 10
  187.1489 14580 6
  192.1069 2086156 999
  193.1099 136820 65
  194.1028 47796 22
  203.1443 14708 7
  211.1492 11440 5
  221.1552 20848 9
  227.1809 16152 7
  229.1966 13600 6
  245.1925 43376 20
  257.2281 15136 7
  267.2126 32456 15
  285.2236 56576 27
  286.2267 12684 6
  303.2338 27640 13
  494.334 23840 11
//