ACCESSION: MSBNK-Athens_Univ-AU202011
RECORD_TITLE: N-Desmethyl Clarithromycin; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2020

CH$NAME: N-Desmethyl Clarithromycin
CH$NAME: 14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₇H₆₇NO₁₃
CH$EXACT_MASS: 733.4612412
CH$SMILES: CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(NC)C2O)C(C)(CC(C)C(=O)C(C)C(O)C1(C)O)OC
CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,44)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38-11)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,45-12)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44H,14-17H2,1-13H3
CH$LINK: CAS 101666-68-6
CH$LINK: PUBCHEM CID:13923912
CH$LINK: INCHIKEY CIJTVUQEURKBDL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 19564792

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.131 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 734.4731
MS$FOCUSED_ION: PRECURSOR_M/Z 734.4685
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0006-0900000000-4f8c2da8c6c8ed4610ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0804 C8H11O+ 1 123.0804 -0.54
  126.0915 C7H12NO+ 2 126.0913 1.09
  127.0753 C7H11O2+ 1 127.0754 -0.64
  137.096 C9H13O+ 1 137.0961 -0.65
  144.1021 C7H14NO2+ 2 144.1019 1.52
  145.1054 C6[13]CH14NO2+ 1 145.1058 -2.96
  170.1177 C9H16NO2+ 2 170.1176 0.78
  183.1019 C10H15O3+ 2 183.1016 1.61
  193.1223 C12H17O2+ 1 193.1223 0.14
  251.1644 C15H23O3+ 4 251.1642 0.73
  289.1805 C18H25O3+ 4 289.1798 2.38
  307.1912 C18H27O4+ 4 307.1904 2.67
  365.2333 C21H33O5+ 6 365.2323 2.94
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  123.0804 33576 24
  126.0915 9484 6
  127.0753 37964 27
  137.096 7100 5
  144.1021 1373036 999
  145.1054 105576 76
  170.1177 33616 24
  183.1019 10404 7
  193.1223 15652 11
  251.1644 9596 6
  289.1805 32812 23
  307.1912 28644 20
  365.2333 15952 11
//