ACCESSION: MSBNK-BAFG-CSL23111018752
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0603-6900000000-daad272cf902be837a16
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  39.0232 6.3 28
  41.0382 13.9 61
  43.0177 25.8 114
  43.0539 2.9 12
  44.979 30.8 136
  45.0332 6.3 28
  46.9943 8.8 39
  53.0374 3.9 17
  55.0174 4.3 19
  55.054 24.7 109
  61.0093 2.9 12
  65.0377 6.4 28
  67.0537 36.6 162
  69.0331 2.8 12
  69.0688 14 62
  71.0483 3.5 15
  72.0799 5.4 24
  73.0102 224.6 999
  74.0958 38.8 172
  77.0377 30.2 134
  79.0536 68.5 304
  81.0691 65.7 292
  83.0483 6.9 30
  83.084 2.6 11
  90.9833 2.7 12
  91.0222 6.1 27
  91.0535 77.5 344
  93.0689 71.6 318
  95.0479 4.5 20
  95.0847 38.3 170
  97.0621 6.4 28
  99.043 2.5 11
  100.1111 14.9 66
  101.0046 20.9 92
  103.0528 7 31
  104.0628 2.4 10
  105.069 102.1 454
  107.0497 2.4 10
  107.0847 54.1 240
  109.0634 13.4 59
  109.1001 13.4 59
  111.0792 5.4 24
  115.0534 9.6 42
  116.0616 3.9 17
  117.0692 27 120
  119.0154 178 791
  119.0448 3.3 14
  119.0659 12.1 53
  119.0848 26 115
  121.0634 10.1 44
  121.1003 43.5 193
  123.0793 9.8 43
  125.0954 2.8 12
  128.0604 17.9 79
  129.0686 25.2 112
  130.0766 10.9 48
  131.0843 41.1 182
  132.092 2.6 11
  133.063 5.2 23
  133.1003 59.2 263
  135.0796 11.4 50
  135.1148 7.7 34
  137.0953 3.5 15
  141.0686 12.4 55
  142.0765 19.2 85
  143.0837 25.8 114
  144.0924 9.9 44
  145.0994 39.6 176
  147.0794 8 35
  147.1153 16.7 74
  149.095 27.2 120
  149.1322 2.5 11
  153.0701 6.7 29
  154.0776 5.1 22
  155.0844 15.7 69
  156.0918 15.2 67
  157.1002 20.4 90
  158.1074 7 31
  159.0804 3.6 16
  159.1163 22.9 101
  161.094 8.6 38
  161.1327 8.2 36
  163.1108 21.8 96
  167.0846 9.3 41
  168.0916 6 26
  169.0996 12.9 57
  170.1068 6.7 29
  171.1159 10.9 48
  173.0966 3.6 16
  173.1309 8.9 39
  175.1097 6.9 30
  175.1476 3.5 15
  177.1283 5.2 23
  181.1006 7.8 34
  182.1074 5.6 24
  183.1158 10.2 45
  185.1308 5.4 24
  187.1462 4.2 18
  192.1028 4.2 18
  195.1185 4.3 19
  196.1245 3.6 16
  197.1317 6 26
  199.1487 2.6 11
  211.1481 2.5 11
//
