ACCESSION: MSBNK-BAFG-CSL23111018741
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-004l-9700000000-fad30084572f792bc067
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  37.0067 1.7 17
  38.0146 1.4 14
  39.0229 14.2 143
  41.0382 22.3 224
  43.0177 12.3 123
  43.0538 2.2 22
  44.0482 2.2 22
  44.9789 58.4 588
  45.0334 2.8 28
  46.9946 8.3 83
  51.0224 3.3 33
  53.0381 5.8 58
  55.0168 3 30
  55.0534 17.7 178
  61.01 3.5 35
  62.9894 3.2 32
  65.0375 16 161
  66.0454 1.1 11
  67.0534 20.8 209
  69.0318 1.2 12
  69.0697 2.4 24
  72.0796 1.7 17
  73.0099 56.7 571
  74.0958 6.8 68
  77.0377 69.6 700
  78.0462 3.2 32
  79.0532 54.8 551
  80.0613 1.1 11
  81.0689 20.9 210
  83.0479 2.3 23
  90.9832 2.2 22
  91.0533 99.2 999
  93.0687 23.5 236
  95.0472 2.7 27
  95.084 5.5 55
  97.065 1.5 15
  100.11 1.3 13
  101.0025 1.2 12
  102.0458 1.5 15
  103.0532 15.3 154
  104.061 4.3 43
  105.0455 1.7 17
  105.0688 53.9 542
  106.0754 1.6 16
  107.0466 2 20
  107.0849 9.3 93
  109.063 2.6 26
  115.053 35.3 355
  116.0614 9.2 92
  117.0691 22 221
  118.0755 2.5 25
  119.015 4.3 43
  119.0842 22.9 230
  121.063 2.9 29
  121.0998 3.5 35
  127.0527 6.6 66
  128.0606 34.3 345
  129.0692 27.3 274
  130.0769 5.8 58
  131.0492 1.2 12
  131.0842 10.5 105
  133.0634 3.3 33
  133.0995 6.1 61
  141.0679 24.6 247
  142.0753 13.1 131
  143.0835 11.2 112
  144.0912 2.4 24
  145.0641 2.4 24
  145.0996 3.7 37
  147.0795 2.3 23
  147.116 1.3 13
  149.0947 2 20
  152.0599 6.9 69
  153.0684 11.6 116
  154.0756 3.9 39
  155.0599 1.4 14
  155.084 10.4 104
  156.0916 3.6 36
  157.1002 3.6 36
  159.1162 1.4 14
  161.096 1.3 13
  165.0682 7.7 77
  166.0777 2.7 27
  167.0843 7.3 73
  168.0908 2.1 21
  169.0995 3.5 35
  170.1083 1.2 12
  178.0742 1.6 16
  179.0842 2.5 25
  180.0918 1.3 13
  181.1015 3.1 31
//