ACCESSION: MSBNK-BAFG-CSL23111018753
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-002f-9500000000-44dd405f5a8021581264
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  37.0071 3.5 35
  38.0147 2.5 25
  39.0225 24.3 248
  41.0384 26.7 273
  43.0177 13.5 138
  43.0546 1.4 14
  44.0496 2.7 27
  44.9791 73.3 750
  45.0331 1.8 18
  46.9944 7.8 79
  50.0146 1.5 15
  51.0227 10.4 106
  53.0383 7.5 76
  55.0171 3.5 35
  55.0537 12.4 126
  60.0023 1.2 12
  61.0099 1.5 15
  62.9891 3.7 37
  63.0216 1.5 15
  65.0375 24.7 252
  66.0452 1.9 19
  67.0536 12.2 124
  73.0094 17.6 180
  74.095 2.7 27
  77.0378 97.6 999
  78.0452 6.1 62
  79.0534 44.9 459
  80.0623 1 10
  81.0685 6.2 63
  89.0377 2.7 27
  91.0533 89.4 915
  92.0613 1.3 13
  93.0687 5.8 59
  95.0479 2 20
  102.045 2.8 28
  103.0519 16.2 165
  104.0606 5 51
  105.0431 1.8 18
  105.0689 26 266
  107.0471 1.6 16
  107.0843 1.7 17
  109.0641 1 10
  115.0533 51.5 527
  116.0606 7.6 77
  117.0681 14.9 152
  118.076 1.9 19
  119.0834 6.4 65
  121.0642 1.1 11
  126.045 1.4 14
  127.0536 11.3 115
  128.0609 46 470
  129.0691 20.3 207
  130.0784 2.3 23
  131.0502 1.6 16
  131.085 3 30
  133.0625 1.5 15
  141.0685 26 266
  142.0764 6.4 65
  143.0849 2.9 29
  151.0521 1 10
  152.0613 11.1 113
  153.0679 11.5 117
  154.0751 2.4 24
  155.0572 1.7 17
  155.0843 4.7 48
  165.0687 13.3 136
  166.0762 2.4 24
  167.0842 2.9 29
  178.0763 2.8 28
  179.0836 2.4 24
//