ACCESSION: MSBNK-BAFG-CSL2311094516
RECORD_TITLE: Azithromycin; LC-ESI-QTOF; MS2; 100 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$NAME: Azithromycin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C38H72N2O12
CH$EXACT_MASS: 748.5085
CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
CH$LINK: CAS 83905-01-5
CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 6.249 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 749.5158
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-9200000000-1d238fdb967b613912ae
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  43.0251 0.6 17
  45.0399 0.9 26
  55.0586 3.5 103
  57.0673 0.7 20
  58.0692 1.3 38
  59.0542 0.9 26
  70.0685 0.8 23
  72.0839 16.7 495
  73.0587 0.6 17
  79.0583 0.6 17
  81.0719 1.6 47
  83.0512 33.7 999
  84.0814 1.9 56
  85.0313 1.1 32
  85.0643 0.4 11
  87.0468 5 148
  88.0779 4.1 121
  98.0972 13.2 391
  99.0818 0.8 23
  99.1056 0.9 26
  100.0781 1.2 35
  105.0701 0.5 14
  109.0653 0.7 20
  113.0589 0.8 23
  114.0908 0.5 14
  116.077 2 59
  116.1062 9.5 281
  121.1008 1.4 41
  123.121 0.6 17
  125.0933 0.5 14
  128.1103 0.5 14
  138.1271 0.7 20
  138.1357 0.6 17
  140.1078 0.5 14
  156.1368 1 29
  158.1169 2.4 71
//
