ACCESSION: MSBNK-BAFG-CSL23111018742
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00tf-8900000000-f78a6a0766cbc7aeefa6
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  39.0226 7.3 43
  41.0382 17 102
  43.0174 21.8 131
  43.0541 2.8 16
  44.0487 2.7 16
  44.979 46.6 280
  45.0338 4.5 27
  46.9944 9.6 57
  53.0387 4.3 25
  55.017 4.4 26
  55.054 20.9 125
  61.0093 3.2 19
  62.9892 1.7 10
  65.0377 8 48
  67.0533 30.9 185
  69.0322 2.2 13
  69.0697 9.8 58
  71.0484 2.5 15
  72.079 4 24
  73.0101 166.1 999
  74.0953 20.6 123
  77.0374 42.3 254
  79.0535 67.1 403
  81.069 51.4 309
  83.048 4.2 25
  90.9848 3.2 19
  91.0201 2 12
  91.0532 99.5 598
  93.0689 57.6 346
  95.0471 4 24
  95.0844 21.2 127
  97.0631 5.3 31
  100.1103 7.2 43
  101.0043 8.5 51
  103.0532 11.6 69
  104.0603 2.8 16
  105.0691 90.4 543
  107.0477 2.3 13
  107.0841 34 204
  109.0633 7.9 47
  109.1006 6.3 37
  111.0784 2.9 17
  115.053 19.2 115
  116.0606 6.8 40
  117.0687 27.4 164
  118.0761 2.5 15
  119.0149 62.8 377
  119.0581 3.7 22
  119.0839 42.8 257
  121.0635 7.7 46
  121.1001 24.6 147
  123.0797 5.1 30
  127.0525 3.6 21
  128.0607 21.8 131
  129.068 22.3 134
  130.0761 12.1 72
  131.0839 34.2 205
  132.092 1.9 11
  133.064 3.1 18
  133.1 33.7 202
  135.0801 5.9 35
  135.1157 3.4 20
  141.0684 17 102
  142.0764 18.4 110
  143.084 21.3 128
  144.0926 8.3 49
  145.0616 2.9 17
  145.1005 22.9 137
  147.0795 4.9 29
  147.1156 8.2 49
  149.0952 12.5 75
  152.06 2 12
  153.0685 9.6 57
  154.0761 5.8 34
  155.084 14.7 88
  156.0926 11.4 68
  157.1002 13.3 79
  158.1078 3.7 22
  159.0801 3 18
  159.1152 10.8 64
  161.0941 3.5 21
  161.13 2.4 14
  163.1104 6.3 37
  165.0672 4.3 25
  167.0839 8.9 53
  168.0926 4.1 24
  169.1001 8.7 52
  170.1073 4.2 25
  171.1157 3.6 21
  173.1314 3.5 21
  175.1096 2.6 15
  181.1003 5.3 31
  182.1076 3.4 20
  183.1154 5.6 33
  185.133 2.5 15
  187.1486 2 12
  195.117 3.6 21
  196.1249 1.7 10
  197.1314 2.1 12
//