ACCESSION: MSBNK-Athens_Univ-AU202002
RECORD_TITLE: N-Desmethyl Clarithromycin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 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 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.1 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 429.2396
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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0036-0902040800-3861786fa21c1f5883fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
127.0745 C7H11O2+ 1 127.0754 -6.75
144.101 C7H14NO2+ 2 144.1019 -6.21
145.1039 C6[13]CH14NO2+ 1 145.1058 -13.02
146.1057 C6H14N2O2+ 1 146.105 5.07
159.0996 C8H15O3+ 1 159.1016 -12.56
270.1693 C14H24NO4+ 3 270.17 -2.6
271.1721 C18H23O2+ 3 271.1693 10.4
302.1957 C15H28NO5+ 4 302.1962 -1.77
307.1908 C18H27O4+ 3 307.1904 1.26
339.2181 C22H29NO2+ 3 339.2193 -3.59
340.2222 C19H32O5+ 4 340.2244 -6.63
365.2321 C21H33O5+ 5 365.2323 -0.41
366.2338 C20[13]CH33O5+ 1 366.2362 -6.36
383.2433 C21H35O6+ 5 383.2428 1.35
384.2483 C20[13]CH35O6+ 1 384.2467 4.19
397.2578 C22H37O6+ 5 397.2585 -1.78
398.2615 C21[13]CH37O6+ 1 398.2624 -2.21
401.2531 C21H37O7+ 5 401.2534 -0.59
415.2678 C22H39O7+ 5 415.269 -2.91
433.2807 C22H41O8+ 8 433.2796 2.64
526.3416 C21H52NO13+ 6 526.3433 -3.18
544.3475 C28H50NO9+ 5 544.348 -0.94
545.3515 C27[13]CH50NO9+ 1 545.3519 -0.73
574.3539 C36H48NO5+ 6 574.3527 2.17
576.3747 C29H54NO10+ 5 576.3742 0.89
577.3778 C26H57O13+ 6 577.3794 -2.74
578.3806 C25[13]CH57O13+ 1 578.3828 -3.8
579.3861 C24[13]C2H57O13+ 1 579.3852 1.55
702.4468 C36H64NO12+ 2 702.4423 6.33
703.4455 C36H65NO12+ 1 703.4501 -6.6
732.4615 C37H66NO13+ 1 732.4529 11.75
733.4616 C37H67NO13+ 1 733.4607 1.28
734.4706 C36[13]CH67NO13+ 1 734.4641 8.85
735.4737 C35[13]C2H67NO13+ 1 735.4668 9.38
736.4795 C34[13]C3H67NO13+ 1 736.4695 13.58
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
127.0745 5988 47
144.101 126320 999
145.1039 9924 78
146.1057 720 5
159.0996 1364 10
270.1693 3336 26
271.1721 648 5
302.1957 22836 180
307.1908 720 5
339.2181 3244 25
340.2222 636 5
365.2321 4760 37
366.2338 912 7
383.2433 4332 34
384.2483 1264 9
397.2578 6216 49
398.2615 1980 15
401.2531 1424 11
415.2678 2176 17
433.2807 3840 30
526.3416 944 7
544.3475 5876 46
545.3515 1948 15
574.3539 688 5
576.3747 49808 393
577.3778 14620 115
578.3806 3296 26
579.3861 768 6
702.4468 1992 15
703.4455 1176 9
732.4615 1100 8
733.4616 836 6
734.4706 89764 709
735.4737 36348 287
736.4795 7492 59
//
