ACCESSION: MSBNK-Athens_Univ-AU105301
RECORD_TITLE: Clarithromycin; LC-ESI-QTOF; MS2; CE: Ramp 30.8-46.2 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 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$EXACT_MASS: 747.4769
CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O
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$LINK: KEGG
C06912
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 30.8-46.2 eV
AC$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 9.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 748.4895
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-0a4i-3900020000-7d6e24fdb4aaa06a54bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -5.02
72.0806 C4H10N+ 1 72.0808 -2.16
83.0495 C5H7O+ 1 83.0491 4.44
84.0527 H8N2O3+ 2 84.0529 -3.25
87.0447 C4H7O2+ 1 87.0441 7.17
88.0764 C4H10NO+ 1 88.0757 7.6
98.0981 C6H12N+ 1 98.0964 16.66
99.0818 C6H11O+ 1 99.0804 13.91
113.0622 C6H9O2+ 1 113.0597 21.97
115.0771 C6H11O2+ 1 115.0754 15.16
116.0721 C5H10NO2+ 1 116.0706 12.71
116.1085 C6H14NO+ 1 116.107 12.66
117.1115 C6H15NO+ 1 117.1148 -28.22
127.0761 C7H11O2+ 1 127.0754 6.25
158.118 C8H16NO2+ 1 158.1176 2.69
159.1215 C8H17NO2+ 2 159.1254 -24.64
160.1234 C12H16+ 1 160.1247 -8.01
284.1869 C15H26NO4+ 3 284.1856 4.56
316.214 C16H30NO5+ 5 316.2118 6.9
365.2342 C24H31NO2+ 6 365.2349 -1.86
540.3577 C37H48O3+ 9 540.3598 -3.97
558.3692 C37H50O4+ 10 558.3704 -2.13
559.3732 C29H53NO9+ 9 559.3715 3
590.3957 C38H54O5+ 9 590.3966 -1.43
591.3987 C30H57NO10+ 8 591.3977 1.76
592.4027 C30H58NO10+ 9 592.4055 -4.75
748.4937 C38H70NO13+ 1 748.4842 12.7
749.4968 C37H69N2O13+ 3 749.4794 23.21
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
55.054 5612 9
72.0806 22716 37
83.0495 214176 354
84.0527 11348 18
87.0447 8068 13
88.0764 4940 8
98.0981 23312 38
99.0818 4632 7
113.0622 7032 11
115.0771 13744 22
116.0721 24392 40
116.1085 62320 103
117.1115 4168 6
127.0761 19640 32
158.118 603828 999
159.1215 59864 99
160.1234 3896 6
284.1869 3284 5
316.214 6864 11
365.2342 4676 7
540.3577 3164 5
558.3692 42544 70
559.3732 11500 19
590.3957 94372 156
591.3987 33268 55
592.4027 6784 11
748.4937 12016 19
749.4968 5020 8
//
