ACCESSION: MSBNK-BAFG-CSL2311094521
RECORD_TITLE: Azithromycin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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$SPLASH: splash10-00lr-9400000000-ba69b2cbe631d47a9ca7
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  43.0241 0.6 20
  45.0431 0.8 27
  55.0603 2.5 86
  57.0629 0.6 20
  58.0687 0.4 13
  59.054 1 34
  70.0679 0.7 24
  72.0848 10.9 375
  73.0671 0.8 27
  79.0573 0.6 20
  81.0733 1 34
  83.0522 29 999
  84.0832 1.5 51
  85.0288 0.4 13
  85.0684 0.6 20
  86.0592 0.6 20
  87.046 5.2 179
  88.0774 4.3 148
  98.0585 0.5 17
  98.0706 0.5 17
  98.0975 14.1 485
  99.0804 1 34
  99.106 0.7 24
  100.0756 1.2 41
  105.0703 0.5 17
  110.0969 0.9 31
  113.0602 1.7 58
  114.0931 0.8 27
  115.0768 0.8 27
  116.0723 7.9 272
  116.1067 12.9 444
  121.101 1.2 41
  127.0763 0.5 17
  128.1078 0.4 13
  138.1267 1.2 41
  140.1045 0.7 24
  156.1365 1.6 55
  158.1176 6.7 230
//