ACCESSION: MSBNK-BAFG-CSL23111016646
RECORD_TITLE: Tylosin; 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$NAME: Tylosin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₄₆H₇₇NO₁₇
CH$EXACT_MASS: 915.5192
CH$SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC
CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3
CH$LINK: CAS 1401-69-0
CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-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 8.178 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 916.5264
MS$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$SPLASH: splash10-001c-9200000000-e901c28d52cab409242e
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  39.0233 0.5 46
  41.0393 1.6 148
  43.018 7.7 712
  45.0345 0.6 55
  55.0543 1.1 101
  58.0661 1.2 111
  59.0492 0.6 55
  70.0651 0.5 46
  71.0498 0.9 83
  72.0818 0.7 64
  73.0526 3.2 296
  81.0696 0.6 55
  83.0494 9.2 850
  84.0808 0.7 64
  85.0273 0.7 64
  86.0605 0.9 83
  87.0442 1.7 157
  88.0761 10.8 999
  98.0962 2.6 240
  100.0754 1.6 148
  101.0606 2.2 203
  101.0859 0.5 46
  109.0623 0.5 46
  114.0918 1.8 166
  115.0989 0.5 46
  116.0713 3.1 286
  121.0661 0.4 37
  126.0912 0.5 46
  132.1033 0.4 37
  156.1019 0.7 64
  174.1122 1.5 138
//