ACCESSION: MSBNK-Athens_Univ-AU105204
RECORD_TITLE: Azithromycin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.06
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 1052
CH$NAME: Azithromycin
CH$NAME: Azithramycine
CH$NAME: (2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C38H72N2O12
CH$EXACT_MASS: 748.5085257
CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
CH$LINK: CAS
83905-01-5
CH$LINK: KEGG
C06838
CH$LINK: LIPIDMAPS
LMPK04000013
CH$LINK: PUBCHEM
CID:55185
CH$LINK: INCHIKEY
MQTOSJVFKKJCRP-OHJWJPDZSA-N
CH$LINK: CHEMSPIDER
49833
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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$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 6.3 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$FOCUSED_ION: BASE_PEAK 375.2613
MS$FOCUSED_ION: PRECURSOR_M/Z 749.5158
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$SPLASH: splash10-052f-0500090100-b5dfb5f8283821b9dd38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0696 C5H10NO2+ 2 116.0706 -8.61
116.1061 C6H14NO+ 2 116.107 -7.7
127.0755 C7H11O2+ 1 127.0754 0.93
158.1166 C8H16NO2+ 2 158.1176 -5.8
159.1003 C8H15O3+ 2 159.1016 -7.86
159.1197 C7[13]CH16NO2+ 1 159.1215 -11.36
398.291 C22H40NO5+ 8 398.2901 2.2
399.3001 C25H39N2O2+ 8 399.3006 -1.38
416.3036 C25H40N2O3+ 7 416.3033 0.72
434.3115 C22H44NO7+ 9 434.3112 0.62
435.3175 C19H47O10+ 8 435.3164 2.69
573.4113 C30H57N2O8+ 9 573.4109 0.55
574.4128 C29[13]CH57N2O8+ 1 574.4148 -3.57
591.422 C30H59N2O9+ 9 591.4215 0.9
592.4239 C37H56N2O4+ 9 592.4235 0.81
593.4249 C36[13]CH56N2O4+ 1 593.4274 -4.23
749.5156 C38H73N2O12+ 1 749.5158 -0.31
750.5239 C37H72N3O12+ 1 750.5111 17.06
751.5303 C37H73N3O12+ 1 751.5189 15.26
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
116.0696 512 20
116.1061 2376 93
127.0755 728 28
158.1166 20204 793
159.1003 316 12
159.1197 2012 78
398.291 984 38
399.3001 312 12
416.3036 636 24
434.3115 1728 67
435.3175 524 20
573.4113 4964 194
574.4128 1244 48
591.422 25452 999
592.4239 9348 366
593.4249 2364 92
749.5156 5388 211
750.5239 2844 111
751.5303 748 29
//
