ACCESSION: MSBNK-BAFG-CSL23111016649
RECORD_TITLE: Tylosin; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-001c-9300000000-896859d56cdf07907ef9
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  41.039 1.3 83
  43.0186 10 640
  45.0341 0.5 32
  55.0547 1.1 70
  58.0657 1.6 102
  59.0491 0.8 51
  70.0642 0.7 44
  71.05 0.5 32
  72.0809 0.8 51
  73.0516 3.3 211
  81.0701 1.2 76
  83.0493 11.1 710
  84.0809 0.9 57
  85.0293 0.7 44
  85.0636 0.5 32
  86.0602 0.6 38
  87.0439 2.9 185
  88.0758 15.6 999
  98.0969 3.1 198
  100.0753 1.4 89
  101.0601 4.9 313
  101.0839 1 64
  109.0647 0.6 38
  114.0919 1.9 121
  115.0989 1.1 70
  116.0712 4.1 262
  126.0927 0.6 38
  127.0754 1 64
  132.1023 2.1 134
  156.1025 1.4 89
  174.1127 4.4 281
//