ACCESSION: MSBNK-BAFG-CSL23111016643
RECORD_TITLE: Tylosin; 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$NAME: Tylosin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 8.178 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$SPLASH: splash10-00di-3900000000-07253a2abe0ba7422e50
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  43.0182 5.2 85
  55.0543 0.9 14
  58.0661 0.9 14
  73.0525 2.1 34
  81.0693 0.6 9
  83.0492 14.9 245
  84.0807 2.3 37
  85.0286 1.1 18
  85.0642 0.7 11
  87.0438 2.2 36
  88.0762 12.9 212
  98.097 7.9 130
  99.0441 0.9 14
  100.0764 2.8 46
  101.06 19.9 327
  101.0836 1.8 29
  112.0761 0.7 11
  114.0927 2.7 44
  115.0994 2.7 44
  116.0706 7.2 118
  126.0907 0.9 14
  127.0755 5.2 85
  132.1021 8.5 139
  143.0713 0.8 13
  145.0868 3.1 51
  156.1031 8.6 141
  172.0968 0.8 13
  174.1135 60.7 999
  232.16 0.6 9
//