ACCESSION: EA019110
RECORD_TITLE: Clarithromycin; LC-ESI-ITFT; MS2; 45%; 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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  55.0542 1 C4H7+ 55.0542 -1.21
  72.0808 1 C4H10N+ 72.0808 -0.22
  73.0524 1 C3H7NO+ 73.0522 2.12
  81.0697 1 C6H9+ 81.0699 -1.81
  83.0492 1 C5H7O+ 83.0491 0.23
  88.0757 1 C4H10NO+ 88.0757 -0.23
  98.0964 1 C6H12N+ 98.0964 -0.26
  100.0758 1 C5H10NO+ 100.0757 0.7
  113.0597 1 C6H9O2+ 113.0597 0.04
  114.0913 1 C6H12NO+ 114.0913 -0.09
  116.0706 1 C5H10NO2+ 116.0706 -0.04
  116.107 1 C6H14NO+ 116.107 -0.26
  127.0753 1 C7H11O2+ 127.0754 -0.36
  158.1175 1 C8H16NO2+ 158.1176 -0.22
  353.1224 1 C17H21O8+ 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
