ACCESSION: EA019108
RECORD_TITLE: Clarithromycin; LC-ESI-ITFT; MS2; 15%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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 15 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  72.0807 1 C4H10N+ 72.0808 -1.47
  83.0491 1 C5H7O+ 83.0491 -0.38
  87.044 1 C4H7O2+ 87.0441 -0.07
  98.0964 1 C6H12N+ 98.0964 -0.36
  113.0596 1 C6H9O2+ 113.0597 -0.94
  116.0706 1 C5H10NO2+ 116.0706 -0.39
  116.1069 1 C6H14NO+ 116.107 -0.43
  127.0751 1 C7H11O2+ 127.0754 -2.09
  158.1175 1 C8H16NO2+ 158.1176 -0.48
  316.2109 1 C16H30NO5+ 316.2118 -3
  558.363 1 C29H52NO9+ 558.3637 -1.2
  590.3893 1 C30H56NO10+ 590.3899 -0.92
  692.1255 1 C36H24N2O13+ 692.1273 -2.59
  748.4845 1 C38H70NO13+ 748.4842 0.5
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  72.0807 3314.7 17
  83.0491 20958 108
  87.044 3601 18
  98.0964 12682.7 65
  113.0596 9859.6 50
  116.0706 21311.1 109
  116.1069 20878.7 107
  127.0751 5425.3 27
  158.1175 193782.6 999
  316.2109 7937.6 40
  558.363 10957.8 56
  590.3893 74924.6 386
  692.1255 2574.4 13
  748.4845 110270.2 568
