ACCESSION: MSBNK-Athens_Univ-AU202009
RECORD_TITLE: N-Desmethyl Clarithromycin; LC-ESI-QTOF; MS2; HILIC; CE: 30 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.181 min
AC$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$SPLASH: splash10-0006-0901000000-2e11a1d1da9f9d1456a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
127.0755 C7H11O2+ 1 127.0754 0.85
144.1023 C7H14NO2+ 2 144.1019 2.61
145.1055 C6[13]CH14NO2+ 1 145.1058 -2.33
159.1016 C8H15O3+ 2 159.1016 0.21
170.1182 C9H16NO2+ 2 170.1176 3.95
270.1703 C14H24NO4+ 4 270.17 1.26
302.1977 C15H28NO5+ 6 302.1962 4.99
303.2 C14[13]CH28NO5+ 1 303.2001 -0.39
307.1912 C18H27O4+ 4 307.1904 2.81
339.2185 C22H29NO2+ 5 339.2193 -2.37
365.2339 C24H31NO2+ 6 365.2349 -2.7
366.2371 C23[13]CH31NO2+ 1 366.2388 -4.69
383.2448 C24H33NO3+ 6 383.2455 -1.7
397.2614 C25H35NO3+ 6 397.2611 0.53
544.3511 C28H50NO9+ 7 544.348 5.68
545.3551 C27[13]CH50NO9+ 1 545.3519 5.8
576.3777 C37H52O5+ 7 576.3809 -5.53
577.3812 C36[13]CH52O5+ 1 577.3848 -6.26
734.4747 C37H68NO13+ 1 734.4685 8.42
735.4773 C36[13]CH68NO13+ 1 735.4724 6.68
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
127.0755 45332 26
144.1023 1736328 999
145.1055 92700 53
159.1016 11804 6
170.1182 9188 5
270.1703 13552 7
302.1977 77948 44
303.2 14604 8
307.1912 20916 12
339.2185 19780 11
365.2339 69668 40
366.2371 13884 7
383.2448 30500 17
397.2614 16424 9
544.3511 26832 15
545.3551 10264 5
576.3777 82320 47
577.3812 27492 15
734.4747 36288 20
735.4773 15532 8
//
