ACCESSION: MSBNK-BAFG-CSL23111018744
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$SPLASH: splash10-0006-0900000000-0d20a49c473f90e37043
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  73.0099 44.3 27
  74.0954 63.2 38
  81.069 36.8 22
  93.0688 18.2 11
  95.0844 29.4 18
  105.0687 20.7 12
  107.0841 28.5 17
  109.0999 25.2 15
  119.0152 420.5 259
  121.1003 31.3 19
  133.0997 42.6 26
  135.1148 17 10
  145.0993 24.5 15
  147.1155 38.7 23
  149.0947 35.3 21
  149.1299 16.8 10
  157.1 17.4 10
  159.1148 33.4 20
  161.1308 22.7 13
  163.1105 113 69
  171.1158 21.3 13
  173.1316 30.4 18
  175.1106 26.3 16
  175.1462 24.7 15
  177.1258 40.6 25
  185.1312 21.1 13
  187.1473 25.6 15
  192.1045 1621.4 999
  197.1308 18.6 11
  201.162 18.7 11
  203.1412 20.5 12
  211.1461 23.3 14
  221.1521 17.3 10
  227.1781 26.2 16
  229.1939 20.7 12
  245.1898 43.8 26
  257.2267 17.4 10
  267.2115 39 24
  285.2203 59 36
  303.2308 22.4 13
  494.3315 121.2 74
//