ACCESSION: MSBNK-BAFG-CSL2311096015
RECORD_TITLE: Roxithromycine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-001i-9100000000-60569cdf56e7a976ba83
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  43.0242 0.7 31
  44.0591 0.7 31
  55.0582 3.4 151
  59.0538 1.5 66
  70.0683 0.5 22
  72.0835 11 490
  73.0533 0.4 17
  81.0701 0.8 35
  83.0502 22.4 999
  83.0911 0.6 26
  84.0805 2.2 98
  84.094 0.5 22
  85.0306 0.5 22
  87.0458 1.9 84
  87.0691 0.6 26
  88.0762 2.5 111
  98.0593 0.5 22
  98.0957 8.9 396
  99.081 0.6 26
  100.0737 0.5 22
  113.0817 0.5 22
  114.0893 0.5 22
  116.0693 2.7 120
  116.1048 3 133
  158.1168 1 44
//
