ACCESSION: MSBNK-BAFG-CSL23111018748
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-002f-9500000000-be491c3df1dabfd3c8aa
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  37.0069 3.6 40
  38.0147 3.7 41
  39.0227 28.8 324
  41.0383 24.8 279
  43.0176 9.3 104
  43.0542 1.2 13
  44.0491 1.7 19
  44.9791 66.5 748
  45.0329 1.9 21
  46.9944 6.7 75
  50.0147 2.4 27
  51.0224 14.2 159
  53.0382 7.5 84
  55.0171 2.3 25
  55.0539 9.5 106
  60.0016 1 11
  61.01 1.9 21
  62.9892 2.7 30
  63.0218 1.6 18
  65.0381 28.2 317
  66.0459 1.9 21
  67.0533 11 123
  73.0098 10.6 119
  74.0957 1.1 12
  77.0379 88.7 999
  78.0458 6.6 74
  79.0536 32.8 369
  81.0689 4.7 52
  89.0377 3.5 39
  91.0531 79.8 898
  92.062 0.9 10
  93.0689 3.8 42
  95.0485 1.6 18
  95.0846 0.9 10
  102.0448 3.5 39
  103.0529 13.5 152
  104.0597 4 45
  105.0436 2.1 23
  105.0685 16.3 183
  107.0476 1.3 14
  115.0533 53.7 604
  116.0603 6 67
  117.0684 11.5 129
  119.0834 2.5 28
  126.0446 1.2 13
  127.0534 13.1 147
  128.0615 42.9 483
  129.0683 13.1 147
  130.0763 2 22
  131.047 1.2 13
  131.084 1.5 16
  133.0657 1.2 13
  141.0683 21.1 237
  142.0762 3.5 39
  143.0858 1.5 16
  145.0637 1.3 14
  151.0514 1.7 19
  152.06 12.1 136
  153.0688 8.8 99
  154.0762 1.7 19
  155.0547 0.9 10
  155.0623 1 11
  155.0847 2.7 30
  165.0682 11.5 129
  166.0771 2 22
  167.0829 2.2 24
  178.0751 2.2 24
  179.0821 1.4 15
//