ACCESSION: MSBNK-BAFG-CSL2311094523
RECORD_TITLE: Azithromycin; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0api-6900000000-0708854dabfb1adeb213
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.0583 1.2 21
  58.0699 0.6 10
  59.055 0.7 12
  72.0846 9.9 176
  81.072 1.3 23
  83.0517 48.9 872
  84.0847 0.7 12
  85.0311 0.6 10
  87.0457 3.5 62
  87.0787 0.6 10
  88.0771 4.5 80
  98.066 0.6 10
  98.0972 19 338
  99.0822 1.8 32
  100.0759 2.1 37
  113.0594 5.7 101
  114.0911 2.1 37
  115.0743 3 53
  116.0801 1.5 26
  116.1065 52.1 929
  121.1025 1.4 24
  127.0744 1.7 30
  128.104 0.7 12
  138.1272 0.8 14
  156.138 2.9 51
  158.1174 56 999
  174.1484 2.4 42
  182.1563 0.7 12
  186.149 6 107
  274.2019 0.8 14
  300.2176 2.3 41
  358.2596 1.5 26
  398.2921 3.3 58
  416.2992 4.3 76
  434.3118 5.5 98
  457.3304 4.3 76
  573.4083 11.4 203
  591.4193 4 71
//