ACCESSION: MSBNK-BAFG-CSL2311094514
RECORD_TITLE: Azithromycin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00lr-9600000000-1ee3515dab1853920e8c
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  43.0242 0.5 11
  44.0659 0.5 11
  55.0608 2.4 53
  58.0693 0.7 15
  59.0529 0.5 11
  59.0613 0.5 11
  70.066 0.8 17
  72.0846 13.5 299
  73.0642 0.5 11
  81.0718 1.3 28
  83.0512 45.1 999
  84.0828 1.3 28
  85.0288 0.7 15
  86.0632 0.5 11
  87.0456 4.9 108
  88.0772 5.6 124
  95.0503 0.5 11
  98.0612 0.9 19
  98.0968 20 443
  99.0805 1.2 26
  99.1057 1 22
  100.0761 1.6 35
  109.062 0.5 11
  110.0953 0.7 15
  113.0595 3.6 79
  114.0911 2.4 53
  115.0749 1.4 31
  116.0699 12.5 276
  116.1066 20.3 449
  121.0995 1 22
  123.1219 0.7 15
  125.0997 0.5 11
  127.0743 1.1 24
  128.1086 0.6 13
  138.1301 1.1 24
  156.1385 2.3 50
  158.1172 22.1 489
  174.1518 1.1 24
  182.1523 0.6 13
  186.15 1.5 33
  274.2013 1 22
  300.2214 1.1 24
  398.2864 1 22
  416.3027 1.4 31
  434.3109 1.2 26
  457.333 0.7 15
//