ACCESSION: MSBNK-BAFG-CSL23111018750
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-014i-2900000000-37b9097de4a0dce80f99
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  41.0379 6.6 11
  43.0175 16.8 29
  44.9791 16.3 28
  55.0537 14.3 25
  67.0533 23.2 40
  69.069 13.6 23
  73.0099 150.8 263
  74.0955 65.6 114
  77.0375 15.5 27
  79.0528 33.5 58
  81.0692 76.1 133
  83.0842 5.8 10
  91.0204 8.4 14
  91.053 38.5 67
  93.0685 54.5 95
  95.0844 45.1 78
  97.0632 7.3 12
  99.0429 6.3 11
  100.1108 28.9 50
  101.0043 29.5 51
  105.0687 67.1 117
  107.084 61.8 108
  109.064 13.9 24
  109.0993 25.5 44
  111.0795 6.1 10
  115.0538 6 10
  117.0687 17 29
  119.0152 570.9 999
  121.0642 13.7 23
  121.0998 56.5 98
  123.0782 12.3 21
  123.1146 9.1 15
  128.0602 7.8 13
  129.0684 11.7 20
  131.0836 37.4 65
  133.0999 72.3 126
  135.0794 16.9 29
  135.1144 18.8 32
  137.0946 7.6 13
  142.0761 10.1 17
  143.0837 24.2 42
  144.0921 6 10
  145.1001 53.9 94
  147.0799 10.6 18
  147.1148 40 69
  149.0955 44.1 77
  149.1291 9.9 17
  155.0852 15.4 26
  156.0922 9.4 16
  157.0988 31 54
  159.1158 41 71
  161.0956 15.5 27
  161.1308 21.1 36
  163.1102 79.2 138
  169.0996 21.5 37
  171.1148 25.6 44
  173.1309 30.9 54
  175.1097 21.8 38
  175.145 15.9 27
  177.1261 25 43
  183.1149 15.7 27
  185.1313 19.8 34
  187.1467 15.9 27
  189.125 9.1 15
  192.1041 135.7 237
  197.1311 14.4 25
  199.1469 10.8 18
  201.1637 8.9 15
  203.1405 7.3 12
  211.1475 9.6 16
  215.1424 6.1 10
  227.176 7.3 12
//