ACCESSION: MSBNK-BAFG-CSL2311096008
RECORD_TITLE: Roxithromycine; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.09
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$NAME: Roxithromycine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₄₁H₇₆N₂O₁₅
CH$EXACT_MASS: 836.5246
CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23?,24+,25+,26-,27?,28?,29-,30?,32?,33+,34-,35?,36-,38?,39-,40?,41-/m1/s1
CH$LINK: CAS 80214-83-1
CH$LINK: INCHIKEY RXZBMPWDPOLZGW-KMAKEOJNSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 8.911 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 837.5318
MS$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$SPLASH: splash10-001j-9200000000-467e1110b48bf56b330e
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  44.0573 0.5 20
  45.0404 0.5 20
  55.0579 2.4 99
  59.0525 1.3 54
  59.0602 0.4 16
  72.0832 10.4 432
  81.0716 0.6 24
  83.0507 24 999
  83.0794 1.1 45
  84.0817 2.2 91
  85.0304 0.5 20
  87.0444 3.6 149
  87.0581 0.4 16
  87.0683 0.5 20
  88.0763 3.1 129
  88.0908 0.7 29
  98.059 0.5 20
  98.0961 12.9 536
  99.1041 0.9 37
  100.0747 0.9 37
  109.0678 0.6 24
  113.0581 0.8 33
  114.0907 0.6 24
  116.0686 5.7 237
  116.1053 5.7 237
  158.1161 3 124
//