ACCESSION: MSBNK-Athens_Univ-AU105309
RECORD_TITLE: Clarithromycin; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.25
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 1053

CH$NAME: Clarithromycin
CH$NAME: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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: C₃₈H₆₉NO₁₃
CH$EXACT_MASS: 747.4768913
CH$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@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
CH$LINK: CAS 81103-11-9
CH$LINK: CHEBI 3732
CH$LINK: KEGG D00276
CH$LINK: LIPIDMAPS LMPK04000014
CH$LINK: PUBCHEM CID:84029
CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N
CH$LINK: CHEMSPIDER 10342604
CH$LINK: COMPTOX DTXSID3022829

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 6.281 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$FOCUSED_ION: BASE_PEAK 324.207
MS$FOCUSED_ION: PRECURSOR_M/Z 748.4842
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$SPLASH: splash10-0a4i-0900040000-952afd9b20f56470e711
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0699 C5H10NO2+ 2 116.0706 -6.25
  116.1064 C6H14NO+ 2 116.107 -4.84
  127.0746 C7H11O2+ 1 127.0754 -5.97
  158.1171 C8H16NO2+ 2 158.1176 -2.82
  159.1005 C8H15O3+ 2 159.1016 -6.99
  159.1199 C7[13]CH16NO2+ 1 159.1215 -9.77
  160.1218 C8H16NO[18]O+ 1 160.1223 -3.21
  284.1845 C15H26NO4+ 4 284.1856 -4.16
  316.2104 C13H32O8+ 6 316.2092 4.01
  365.2308 C21H33O5+ 6 365.2323 -3.89
  540.3516 C26H52O11+ 6 540.3504 2.23
  558.3632 C29H52NO9+ 6 558.3637 -0.79
  559.3661 C36H49NO4+ 6 559.3656 0.91
  560.3687 C35[13]CH49NO4+ 1 560.3695 -1.38
  590.3896 C30H56NO10+ 6 590.3899 -0.44
  591.3931 C37H53NO5+ 6 591.3918 2.15
  592.3948 C36[13]CH53NO5+ 1 592.3957 -1.51
  748.4843 C38H70NO13+ 1 748.4842 0.14
  749.4875 C37[13]CH70NO13+ 1 749.4881 -0.78
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  116.0699 22908 9
  116.1064 56796 23
  127.0746 60808 24
  158.1171 2439848 999
  159.1005 19584 8
  159.1199 249460 102
  160.1218 14428 5
  284.1845 14312 5
  316.2104 52100 21
  365.2308 17812 7
  540.3516 14288 5
  558.3632 255920 104
  559.3661 75436 30
  560.3687 14432 5
  590.3896 928824 380
  591.3931 239216 97
  592.3948 39016 15
  748.4843 105724 43
  749.4875 47040 19
//