MassBank Record: EA019003



 Azithromycin; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019003
RECORD_TITLE: Azithromycin; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [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 7500 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-4900030000-1254134326948bb567f4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0806 C4H10N+ 1 72.0808 -1.88 83.049 C5H7O+ 1 83.0491 -1.82 88.0758 C4H10NO+ 1 88.0757 1.47 98.0962 C6H12N+ 1 98.0964 -2.2 113.0594 C6H9O2+ 1 113.0597 -2.62 116.0706 C5H10NO2+ 1 116.0706 -0.3 116.1068 C6H14NO+ 1 116.107 -1.81 127.0754 C7H11O2+ 1 127.0754 0.03 158.1172 C8H16NO2+ 1 158.1176 -2.25 186.1486 C10H20NO2+ 1 186.1489 -1.21 375.2694 C15H39N2O8+ 2 375.2701 -1.9 398.2901 C22H40NO5+ 1 398.2901 -0.13 573.4107 C30H57N2O8+ 2 573.4109 -0.37 591.4201 C30H59N2O9+ 1 591.4215 -2.33 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 72.0806 14543 95 83.049 121243.3 793 88.0758 4198.8 27 98.0962 15601 102 113.0594 10385 67 116.0706 21047.4 137 116.1068 103658.1 678 127.0754 4755.9 31 158.1172 152610.5 999 186.1486 4234.6 27 375.2694 3743.6 24 398.2901 8098.4 53 573.4107 20036.6 131 591.4201 83847.7 548 //