MassBank Record: AU117953



 Rifaximin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU117953
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
DATE: 2016.02.25
AUTHORS: , Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1179

CH$NAME: Rifaximin CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C43H51N3O11 CH$EXACT_MASS: 785.3523595 CH$SMILES: C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)/C CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1 CH$LINK: CAS 80621-81-4 CH$LINK: CHEBI 75246 CH$LINK: KEGG D02554 CH$LINK: PUBCHEM CID:6436173 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-XRCRFVBUSA-N CH$LINK: CHEMSPIDER 10482302 CH$LINK: COMPTOX DTXSID7045998
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 9.990 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 784.3369 MS$FOCUSED_ION: PRECURSOR_M/Z 784.3451 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-001i-0000000900-031e444fba0d82b2250f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 784.3376 C43H50N3O11- 1 784.3451 -9.51 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 784.3376 520 999 //