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