ACCESSION: MSBNK-BAFG-CSL23111018755
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Tiamulin
CH$COMPOUND_CLASS: Antimicrobial; Pharmaceutical
CH$FORMULA: C₂₈H₄₇NO₄S
CH$EXACT_MASS: 493.3226
CH$SMILES: CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C
CH$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
CH$LINK: CAS 55297-95-5
CH$LINK: INCHIKEY UURAUHCOJAIIRQ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.661 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 494.3299
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0006-0900000000-e55edcf13c1231dc0aed
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  73.0097 42.9 19
  74.0956 84.6 38
  81.0688 48.8 22
  95.0841 37.4 16
  105.068 24.9 11
  107.0844 34.7 15
  109.1002 28.8 13
  119.0151 544.6 247
  121.0997 37 16
  133.1002 54.4 24
  135.1148 24.2 10
  145.0994 31.8 14
  147.115 45.8 20
  149.0951 48.9 22
  157.0996 22 9
  159.1149 44.4 20
  161.1306 33.7 15
  163.1104 154.5 70
  171.1152 25.5 11
  173.1299 43.3 19
  175.11 40 18
  175.1467 38.3 17
  177.1258 58.1 26
  185.131 30.9 14
  187.1468 36.4 16
  189.1261 22.1 10
  192.1042 2198.7 999
  197.1303 23.4 10
  201.1613 24.4 11
  203.1414 34.2 15
  211.1475 37.9 17
  221.1524 25.2 11
  227.1774 37.5 17
  229.1932 28.7 13
  245.1889 57.5 26
  257.2247 25.3 11
  267.2091 59.7 27
  285.2196 66.2 30
//