MassBank Record: EA019104



 Clarithromycin; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019104
RECORD_TITLE: Clarithromycin; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-053r-9800000000-58a77b7db2eebb3e10b8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0543 C4H7+ 1 55.0542 0.42 72.0807 C4H10N+ 1 72.0808 -0.77 81.0699 C6H9+ 1 81.0699 0.04 83.0491 C5H7O+ 1 83.0491 -0.26 88.0756 C4H10NO+ 1 88.0757 -0.69 98.0963 C6H12N+ 1 98.0964 -0.87 99.0805 C6H11O+ 1 99.0804 0.49 100.0753 C5H10NO+ 1 100.0757 -3.8 113.0595 C6H9O2+ 1 113.0597 -2 114.0912 C6H12NO+ 1 114.0913 -1.58 116.0706 C5H10NO2+ 1 116.0706 -0.39 116.1069 C6H14NO+ 1 116.107 -1.12 123.0808 C8H11O+ 1 123.0804 2.83 127.0755 C7H11O2+ 1 127.0754 1.21 158.1175 C8H16NO2+ 1 158.1176 -0.54 353.1246 C20H19NO5+ 2 353.1258 -3.18 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 55.0543 6591.8 18 72.0807 41946.5 118 81.0699 5606.5 15 83.0491 354406.5 999 88.0756 24523.5 69 98.0963 73588.2 207 99.0805 4367.5 12 100.0753 9778.3 27 113.0595 31044 87 114.0912 8816.6 24 116.0706 84090.5 237 116.1069 74234.9 209 123.0808 3423.5 9 127.0755 6971.6 19 158.1175 288392.9 812 353.1246 2953.6 8 //