ACCESSION: MSBNK-Athens_Univ-AU105508
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; HILIC; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.154 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$FOCUSED_ION: BASE_PEAK 494.3317
MS$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$SPLASH: splash10-0006-0710900000-1e753651ce63c93ea661
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0157 C4H7O2S+ 2 119.0161 -3.83
  163.1111 C11H15O+ 2 163.1117 -3.84
  177.1273 C12H17O+ 2 177.1274 -0.38
  192.1061 C8H18NO2S+ 2 192.1053 4.13
  194.1014 C8H18NO2[34]S+ 1 194.1016 -0.99
  221.1532 C14H21O2+ 2 221.1536 -1.68
  227.1783 C17H23+ 2 227.1794 -4.78
  229.1946 C17H25+ 2 229.1951 -2.28
  245.1896 C17H25O+ 2 245.19 -1.7
  246.193 C16[13]CH25O+ 1 246.1939 -3.65
  257.2254 C19H29+ 2 257.2264 -3.69
  267.2101 C20H27+ 2 267.2107 -2.26
  285.221 C20H29O+ 2 285.2213 -0.87
  286.2242 C19[13]CH29O+ 1 286.2252 -3.51
  303.2313 C20H31O2+ 2 303.2319 -1.76
  304.2349 C19[13]CH31O2+ 1 304.2358 -2.98
  494.3316 C28H48NO4S+ 1 494.3299 3.54
  495.3338 C27[13]CH48NO4S+ 1 495.3338 0.08
  496.3324 C26[13]C2H48NO4S+ 1 496.3371 -9.53
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  119.0157 31784 13
  163.1111 31312 12
  177.1273 14956 6
  192.1061 2425668 999
  194.1014 126944 52
  221.1532 23072 9
  227.1783 16852 6
  229.1946 15776 6
  245.1896 80280 33
  246.193 14308 5
  257.2254 23108 9
  267.2101 46932 19
  285.221 131176 54
  286.2242 25328 10
  303.2313 106456 43
  304.2349 20920 8
  494.3316 2207280 909
  495.3338 672952 277
  496.3324 163204 67
//