ACCESSION: MSBNK-Athens_Univ-AU105310
RECORD_TITLE: Clarithromycin; LC-ESI-QTOF; MS2; HILIC; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 6.280 min
AC$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 324.209
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$SPLASH: splash10-0a4i-0900000000-c9331b2bdf21b9d1e663
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0705 C5H10NO2+ 2 116.0706 -0.69
116.107 C6H14NO+ 2 116.107 0.5
127.075 C7H11O2+ 1 127.0754 -3.05
158.1181 C8H16NO2+ 2 158.1176 3.25
159.1206 C5H19O5+ 2 159.1227 -13.06
365.2324 C21H33O5+ 6 365.2323 0.33
558.3645 C29H52NO9+ 6 558.3637 1.59
559.3683 C28[13]CH52NO9+ 1 559.3676 1.36
590.3918 C30H56NO10+ 7 590.3899 3.19
591.3943 C29[13]CH56NO10+ 1 591.3938 0.9
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
116.0705 59756 23
116.107 77208 30
127.075 63020 25
158.1181 2489624 999
159.1206 374296 150
365.2324 14604 5
558.3645 77552 31
559.3683 25992 10
590.3918 69796 28
591.3943 23192 9
//
