ACCESSION: MSBNK-Eawag-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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
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
//
