ACCESSION: MSBNK-BAFG-CSL23111016637
RECORD_TITLE: Tylosin; 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$NAME: Tylosin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 8.178 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$SPLASH: splash10-0fl9-6900000000-84e5905ac07e1fe738a2
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  41.0394 0.5 18
  43.0181 6.6 244
  55.0542 1.2 44
  58.0653 1 37
  59.0491 0.5 18
  70.0645 0.5 18
  71.0494 0.4 14
  72.0811 0.7 25
  73.0526 2.9 107
  81.0702 1.4 51
  83.0493 13.1 484
  84.081 1.6 59
  85.0288 1.3 48
  85.0637 0.8 29
  86.0601 0.7 25
  87.0444 4 148
  88.0759 15.5 573
  98.0609 0.4 14
  98.0967 5.2 192
  99.0436 0.6 22
  100.0768 3.1 114
  101.0599 13.5 499
  101.0841 1.8 66
  109.0642 0.5 18
  112.0748 0.7 25
  114.0921 3 111
  115.099 2.9 107
  116.0705 7 259
  126.0926 1 37
  127.0758 2.5 92
  132.1027 5.1 188
  143.0705 0.6 22
  145.0879 1.2 44
  156.1022 5.5 203
  172.094 0.4 14
  174.1139 27 999
//