MassBank Record: EA019106



 Clarithromycin; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019106
RECORD_TITLE: Clarithromycin; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-001i-9000000000-e1e559b75d3b55f2bcd6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0541 C4H7+ 1 55.0542 -2.48 59.0491 C3H7O+ 1 59.0491 -0.02 70.065 C4H8N+ 1 70.0651 -1.79 72.0807 C4H10N+ 1 72.0808 -0.5 81.0699 C6H9+ 1 81.0699 -0.08 83.0491 C5H7O+ 1 83.0491 0.11 84.0807 C5H10N+ 1 84.0808 -0.78 87.0437 C4H7O2+ 1 87.0441 -4.55 88.0757 C4H10NO+ 1 88.0757 0.22 98.0964 C6H12N+ 1 98.0964 -0.16 116.0708 C5H10NO2+ 1 116.0706 1.34 116.1069 C6H14NO+ 1 116.107 -0.87 123.0806 C8H11O+ 1 123.0804 1.04 158.1181 C8H16NO2+ 1 158.1176 3.45 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 55.0541 9711 31 59.0491 9302.4 29 70.065 4519.7 14 72.0807 103905.9 333 81.0699 10336.7 33 83.0491 311349.1 999 84.0807 14300.6 45 87.0437 3779.5 12 88.0757 25206.1 80 98.0964 60365.7 193 116.0708 19395.7 62 116.1069 16953.7 54 123.0806 3756.3 12 158.1181 6528.6 20 //