MassBank Record: EA019105



 Clarithromycin; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019105
RECORD_TITLE: Clarithromycin; LC-ESI-ITFT; MS2; CE: 60%; 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 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 60 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.7 min AC$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$SPLASH: splash10-001i-9200000000-ce7fe2aaf2de4f4b8ca2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.054 C4H7+ 1 55.0542 -3.39 59.0492 C3H7O+ 1 59.0491 0.49 72.0807 C4H10N+ 1 72.0808 -1.19 73.052 C3H7NO+ 1 73.0522 -2.26 81.0697 C6H9+ 1 81.0699 -2.67 83.0491 C5H7O+ 1 83.0491 -0.38 84.0808 C5H10N+ 1 84.0808 0.17 85.0284 C4H5O2+ 1 85.0284 0.05 87.0442 C4H7O2+ 1 87.0441 2 88.0756 C4H10NO+ 1 88.0757 -0.91 98.0963 C6H12N+ 1 98.0964 -1.38 100.0755 C5H10NO+ 1 100.0757 -2.2 113.0594 C6H9O2+ 1 113.0597 -2.44 114.091 C6H12NO+ 1 114.0913 -3.07 116.0705 C5H10NO2+ 1 116.0706 -0.65 116.1068 C6H14NO+ 1 116.107 -1.47 158.1175 C8H16NO2+ 1 158.1176 -0.35 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 55.054 6912.5 18 59.0492 7424.6 19 72.0807 98576.9 262 73.052 3226.5 8 81.0697 9949.5 26 83.0491 375267.4 999 84.0808 12885.9 34 85.0284 4356.9 11 87.0442 4666.3 12 88.0756 33122.1 88 98.0963 83139.7 221 100.0755 7270.1 19 113.0594 7780.7 20 114.091 6085.4 16 116.0705 51216.5 136 116.1068 49022.7 130 158.1175 55910.7 148 //