ACCESSION: MSBNK-BAFG-CSL23111016647
RECORD_TITLE: Tylosin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0080-9700000000-18f50b716593db177d8c
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  41.0388 0.9 53
  43.0181 9.6 570
  55.0541 1.4 83
  58.0653 1.5 89
  59.0494 0.6 35
  70.0653 0.7 41
  71.0493 0.5 29
  72.0815 0.5 29
  73.0527 2.7 160
  81.0703 1 59
  83.0495 15.7 933
  84.0812 1.4 83
  85.0287 1 59
  85.065 0.5 29
  86.0599 0.7 41
  87.0438 4 237
  88.076 16.8 999
  98.0592 0.4 23
  98.0966 5.2 309
  99.0439 0.8 47
  100.0763 2.1 124
  101.0605 10.1 600
  101.0839 1.3 77
  109.0651 0.6 35
  112.0759 0.7 41
  114.0922 3.2 190
  115.0998 2.4 142
  116.0709 6.3 374
  121.066 0.5 29
  126.0908 0.7 41
  127.0762 2.3 136
  132.1022 3.6 214
  145.0847 0.6 35
  156.1025 3.5 208
  174.1138 13.9 826
//