ACCESSION: MSBNK-BAFG-CSL23111018746
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-002f-9500000000-d0b10fd3ebb8ce12b9a5
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  37.007 2.3 23
  38.0151 2.1 21
  39.0226 21.6 222
  41.0383 25.7 264
  43.0175 11.1 114
  43.0539 1.4 14
  44.0493 2.2 22
  44.9791 65.8 676
  45.0334 3 30
  46.9947 9.6 98
  51.0227 7.4 76
  53.0381 6.2 63
  55.0174 2.9 29
  55.054 13.3 136
  61.0086 2.4 24
  62.9895 3.6 37
  63.022 1.1 11
  65.0379 24.6 252
  66.0453 2.2 22
  67.0539 12.9 132
  69.0694 1.1 11
  73.0096 24.7 253
  74.0955 2.8 28
  77.038 86.6 890
  78.0448 4.6 47
  79.0534 48.7 500
  81.0691 8.8 90
  83.0482 1.1 11
  89.0383 2.6 26
  90.9829 1.1 11
  91.0533 97.2 999
  92.0598 1.2 12
  93.0687 10 102
  95.0481 2.6 26
  95.0843 2.1 21
  102.0448 2.4 24
  103.0529 16.8 172
  104.0606 5.1 52
  105.0438 2.6 26
  105.0683 33.3 342
  107.0479 1.3 13
  107.0845 2 20
  109.0626 1 10
  115.053 47.6 489
  116.0604 7.1 72
  117.0683 19.4 199
  118.0759 1.7 17
  119.0844 8.3 85
  127.0521 8.8 90
  128.0611 41.9 430
  129.0683 20.9 214
  130.0767 3.6 37
  131.0494 1.5 15
  131.0842 4.4 45
  133.0636 1.8 18
  133.1002 1.2 12
  141.0683 29.4 302
  142.0751 7.8 80
  143.0833 5 51
  144.0932 1 10
  145.0636 1.8 18
  145.0997 1.2 12
  147.0792 1 10
  151.0523 1 10
  152.0609 8.9 91
  153.069 10.4 106
  154.0756 3.1 31
  155.0585 2.3 23
  155.0863 5.5 56
  156.0919 1.6 16
  157.0973 1.1 11
  165.0677 11.2 115
  166.0776 2.5 25
  167.084 3.5 35
  169.1005 1.3 13
  178.0784 1.6 16
  179.0816 1.3 13
//