ACCESSION: MSBNK-BAFG-CSL23111018756
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-002f-9600000000-6a582f385b264b14ab5b
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  37.0069 1.7 16
  38.0153 2.2 21
  39.0225 18.2 175
  41.0385 23.4 226
  43.0176 10.7 103
  43.0536 2.1 20
  44.0489 2.8 27
  44.9791 62.6 604
  45.0338 2.3 22
  46.9946 9.1 87
  51.0232 5 48
  53.0382 6.9 66
  55.0174 2.9 28
  55.0539 16.5 159
  61.0101 2.4 23
  62.9888 3.9 37
  65.0378 17.9 172
  66.0447 1.4 13
  67.0535 19.5 188
  69.0695 2.2 21
  73.0099 40.2 388
  74.0963 4.6 44
  77.0379 81.3 785
  78.0444 4.5 43
  79.0534 48.1 464
  81.069 13 125
  83.0481 1.1 10
  89.0368 1.2 11
  90.983 1.8 17
  91.0536 103.4 999
  92.0606 1.3 12
  93.0691 13.8 133
  95.0485 2 19
  95.0855 2.5 24
  102.0458 2.2 21
  103.0539 17.8 171
  104.0622 4.9 47
  105.0438 1.4 13
  105.0684 43.1 416
  107.0472 2 19
  107.0849 4.7 45
  109.0626 1.8 17
  115.0531 40.4 390
  116.0613 9.1 87
  117.0691 18.2 175
  118.0761 2 19
  119.013 2.1 20
  119.0848 12.6 121
  121.0645 2.1 20
  121.0995 1.8 17
  127.0527 10.2 98
  128.0609 35.7 344
  129.0695 22.9 221
  130.0759 5.1 49
  131.0844 6.5 62
  133.0657 2.6 25
  133.1005 3.2 30
  141.069 26 251
  142.0763 9 86
  143.0839 6.8 65
  144.0922 1.5 14
  145.0648 1.8 17
  145.0999 2 19
  147.0777 2 19
  152.0611 7.3 70
  153.0682 11.6 112
  154.0768 4.6 44
  155.0602 2 19
  155.084 7.3 70
  156.093 2.5 24
  157.1016 1.9 18
  159.0807 1.4 13
  165.0687 8.4 81
  166.0762 3.2 30
  167.083 5.4 52
  168.0918 1.3 12
  169.1008 2 19
  178.0753 1.4 13
  179.0839 2.3 22
  181.1016 1.4 13
//