MassBank Record: EA019009



 Azithromycin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019009
RECORD_TITLE: Azithromycin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 190

CH$NAME: Azithromycin CH$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$EXACT_MASS: 748.5085 CH$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]3O[C@H](C)C[C@@H]([C@H]3O)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$LINK: CHEBI 2955 CH$LINK: KEGG D07486 CH$LINK: LIPIDMAPS LMPK04000013 CH$LINK: PUBCHEM CID:55185 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N CH$LINK: CHEMSPIDER 49833
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 375.2626 MS$FOCUSED_ION: PRECURSOR_M/Z 749.5158 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0apl-4900030000-bd9a28ac54bc0590b557 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0542 C4H7+ 1 55.0542 -0.3 72.0807 C4H10N+ 1 72.0808 -1.05 83.0491 C5H7O+ 1 83.0491 -0.98 98.0963 C6H12N+ 1 98.0964 -1.28 113.0596 C6H9O2+ 1 113.0597 -1.2 116.0705 C5H10NO2+ 1 116.0706 -0.73 116.1068 C6H14NO+ 1 116.107 -1.3 127.0751 C7H11O2+ 1 127.0754 -2.33 158.1173 C8H16NO2+ 1 158.1176 -1.42 186.149 C10H20NO2+ 1 186.1489 0.56 375.2736 C20H39O6+ 1 375.2741 -1.51 398.289 C22H40NO5+ 1 398.2901 -2.66 416.3005 C22H42NO6+ 1 416.3007 -0.47 434.3103 C22H44NO7+ 1 434.3112 -2.19 573.4106 C30H57N2O8+ 2 573.4109 -0.58 591.4209 C30H59N2O9+ 1 591.4215 -1.06 749.5152 C38H73N2O12+ 1 749.5158 -0.75 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 55.0542 1799.1 12 72.0807 22075.1 155 83.0491 100039.7 705 98.0963 13960.2 98 113.0596 11201.6 78 116.0705 17566.1 123 116.1068 90812 640 127.0751 3157.1 22 158.1173 141748.8 999 186.149 4291.6 30 375.2736 2072.3 14 398.289 7448.3 52 416.3005 2675.7 18 434.3103 9088 64 573.4106 19927.7 140 591.4209 72695.6 512 749.5152 6683.4 47 //