ACCESSION: MSBNK-BAFG-CSL23111018751
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-01b9-4900000000-79b7e586c804a27903c9
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  39.0226 4.5 13
  41.0382 11.4 34
  43.0176 24.3 74
  44.9789 28.2 86
  45.0328 4.3 13
  46.9946 7.1 21
  53.0376 3.5 10
  55.0537 19.4 59
  65.0383 5.3 16
  67.0539 31.7 96
  69.069 13.6 41
  71.0482 4.5 13
  72.0788 4.4 13
  73.0099 212.3 647
  74.0955 43.1 131
  77.0377 25.1 76
  79.0535 59 180
  81.0689 72.7 221
  83.0479 6.2 18
  83.0854 5 15
  91.0205 6.2 18
  91.0532 61.9 188
  93.0691 67.1 204
  95.0842 40.3 122
  97.0639 8.4 25
  99.0425 4.9 14
  100.111 21.5 65
  101.0043 30.7 93
  103.0533 5 15
  105.069 95.8 292
  107.0847 67.1 204
  109.0638 17.6 53
  109.0994 17.8 54
  111.0792 5 15
  115.0528 8.3 25
  117.0687 24.5 74
  119.0152 327.4 999
  119.0853 10.5 32
  121.0652 12.4 37
  121.0998 53.8 164
  123.0801 11.7 35
  123.1156 3.8 11
  125.0946 4.4 13
  128.0613 12.8 39
  129.0686 19.1 58
  130.0756 8.4 25
  131.0842 47.9 146
  133.0641 4.6 14
  133.1002 74.9 228
  135.0795 15.7 47
  135.1158 13 39
  137.0946 6 18
  141.0683 9.3 28
  142.0767 14.4 43
  143.0845 25.9 79
  144.0926 10.4 31
  145.1004 50.4 153
  147.0791 7.9 24
  147.1157 27.8 84
  149.0947 30 91
  149.1306 5.6 17
  153.0681 3.6 10
  154.0748 5.1 15
  155.0836 16.9 51
  156.0931 12.6 38
  157.0996 26.5 80
  158.1094 7.4 22
  159.0774 4.9 14
  159.1147 34.9 106
  161.0954 12.2 37
  161.1306 12 36
  163.1107 41 125
  167.0831 8 24
  168.0918 5.7 17
  169.0998 18.1 55
  170.1074 8.4 25
  171.1157 16.9 51
  173.0944 4.3 13
  173.1315 20 61
  175.1097 11.7 35
  175.1474 7.4 22
  177.1249 12.8 39
  181.1 6.7 20
  182.1086 6.7 20
  183.1146 11.8 36
  185.1303 11.1 33
  187.1104 4.4 13
  187.146 8.2 25
  189.127 4.4 13
  192.1036 22.5 68
  195.1155 4.8 14
  196.1238 3.9 11
  197.1306 7.7 23
  199.1463 6.1 18
  201.1609 4.3 13
  211.1479 3.8 11
//