ACCESSION: MSBNK-Eawag-EA019110
RECORD_TITLE: Clarithromycin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-05o0-8900000000-dad0ba8e67c36bc80753
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.21
72.0808 C4H10N+ 1 72.0808 -0.22
73.0524 C3H7NO+ 1 73.0522 2.12
81.0697 C6H9+ 1 81.0699 -1.81
83.0492 C5H7O+ 1 83.0491 0.23
88.0757 C4H10NO+ 1 88.0757 -0.23
98.0964 C6H12N+ 1 98.0964 -0.26
100.0758 C5H10NO+ 1 100.0757 0.7
113.0597 C6H9O2+ 1 113.0597 0.04
114.0913 C6H12NO+ 1 114.0913 -0.09
116.0706 C5H10NO2+ 1 116.0706 -0.04
116.107 C6H14NO+ 1 116.107 -0.26
127.0753 C7H11O2+ 1 127.0754 -0.36
158.1175 C8H16NO2+ 1 158.1176 -0.22
353.1224 C17H21O8+ 1 353.1231 -1.94
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
55.0542 5788 22
72.0808 35768.7 141
73.0524 2405 9
81.0697 2533.5 10
83.0492 252075.1 999
88.0757 24470.4 96
98.0964 61963.7 245
100.0758 7457.2 29
113.0597 23552.3 93
114.0913 8490.3 33
116.0706 72690.9 288
116.107 64724.2 256
127.0753 3310.5 13
158.1175 223020.4 883
353.1224 2071.6 8
//
