MassBank Record: WA002471



 Roxithromycin; LC-ESI-Q; MS; POS; 30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA002471
RECORD_TITLE: Roxithromycin; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Roxithromycin CH$COMPOUND_CLASS: N/A CH$FORMULA: C41H76N2O15 CH$EXACT_MASS: 836.52457 CH$SMILES: C(OC(O3)CC(OC)(C(O)C(C)3)C)(C1C)C(C(OC(CC)C(C(C(C(C(C)CC(C1OC(C2O)OC(C)CC2N(C)C)(C)O)=NOCOCCOC)C)O)(C)O)=O)C CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 14.200 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0019-0500017090-e4e05fa8c7dc99338816 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 115 78 78 116 184 184 127 39 39 142 12 12 158 611 611 159 63 63 316 55 55 317 12 12 523 35 35 524 12 12 541 24 24 559 90 90 560 27 27 680 972 972 681 357 357 682 94 94 683 16 16 717 39 39 718 16 16 838 999 999 839 458 458 840 137 137 841 31 31 860 31 31 861 16 16 868 12 12 //