ACCESSION: MSBNK-BAFG-CSL23111018754
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-014l-1900000000-96eea24682abaf983fb9
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  43.0174 11.6 14
  55.0528 9 11
  67.0531 11.9 14
  69.0689 11.5 14
  73.0098 87.2 107
  74.0957 94.7 116
  77.0375 8.4 10
  79.0533 21.1 25
  81.069 71.5 87
  91.0526 16.9 20
  93.0687 35 43
  95.0844 48.2 59
  97.0637 8.3 10
  99.0431 11.1 13
  100.1107 29.7 36
  101.0039 27.4 33
  105.0684 42.3 51
  107.0843 51.8 63
  109.0637 17.9 21
  109.0999 35.7 43
  111.0791 9.2 11
  117.0684 9.9 12
  119.0152 812.9 999
  121.0643 10.5 12
  121.0999 57.9 71
  123.079 14.2 17
  123.1157 11.2 13
  125.0946 9.4 11
  131.0836 29.2 35
  133.1001 74.3 91
  135.0791 17.2 21
  135.1153 25.8 31
  137.094 10.5 12
  143.0834 19.2 23
  145.0996 51.6 63
  147.0796 11.3 13
  147.1151 53.7 65
  149.0957 56.5 69
  149.1297 18.6 22
  155.0834 11.1 13
  157.0995 32.2 39
  159.1154 54.6 67
  161.0956 19 23
  161.1303 36.3 44
  163.1105 153.2 188
  169.0996 19.2 23
  171.1153 32.9 40
  173.0947 8.4 10
  173.1305 46.6 57
  175.111 38.9 47
  175.1451 32 39
  177.1266 46.9 57
  183.115 20.7 25
  185.1305 32.6 40
  187.1096 9.2 11
  187.1465 31.1 38
  189.126 18.4 22
  189.1618 9.1 11
  192.1042 761.1 935
  197.1311 23.5 28
  199.1473 19.1 23
  201.1615 21 25
  203.1413 20.4 25
  211.1463 26.3 32
  215.1414 12.9 15
  215.1776 10 12
  227.1789 20.7 25
  229.1603 10 12
  229.1943 18.3 22
  245.1891 11.8 14
  267.21 17.4 21
  285.2215 13.8 16
//