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