MassBank Record: EA019113



 Clarithromycin; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019113
RECORD_TITLE: Clarithromycin; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 191

CH$NAME: Clarithromycin CH$NAME: 6-O-Methylerythromycin CH$NAME: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl)oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-quinone CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C38H69NO13 CH$EXACT_MASS: 747.4769 CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC CH$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$LINK: PUBCHEM CID:84029 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-AVDMLEEESA-N CH$LINK: CHEMSPIDER 10342604
AC$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 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 748.4865 MS$FOCUSED_ION: PRECURSOR_M/Z 748.4842 MS$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$SPLASH: splash10-001i-9000000000-cf23f023f129c15e7652 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0542 C4H7+ 1 55.0542 -0.48 70.0651 C4H8N+ 1 70.0651 -0.65 72.0807 C4H10N+ 1 72.0808 -0.36 79.0541 C6H7+ 1 79.0542 -2.11 81.0698 C6H9+ 1 81.0699 -0.45 83.0491 C5H7O+ 1 83.0491 -0.14 84.0807 C5H10N+ 1 84.0808 -0.31 85.0283 C4H5O2+ 1 85.0284 -1.6 88.0757 C4H10NO+ 1 88.0757 -0.23 98.0964 C6H12N+ 1 98.0964 -0.47 116.0706 C5H10NO2+ 1 116.0706 -0.3 116.107 C6H14NO+ 1 116.107 0.43 353.1275 C20H19NO5+ 1 353.1258 4.83 692.1267 C36H24N2O13+ 1 692.1273 -0.85 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 55.0542 8898.6 88 70.0651 4254.5 42 72.0807 41255.8 412 79.0541 1894.3 18 81.0698 4318.6 43 83.0491 99896.2 999 84.0807 7188.7 71 85.0283 1605.6 16 88.0757 4283.9 42 98.0964 17115.6 171 116.0706 2433.4 24 116.107 1686.4 16 353.1275 1704.7 17 692.1267 2636.5 26 //