ACCESSION: MSBNK-Athens_Univ-AU117908
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, 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$LINK: CAS 88747-56-2
CH$LINK: CHEBI 75246
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.616 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 808.3419
MS$FOCUSED_ION: PRECURSOR_M/Z 786.3596
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$SPLASH: splash10-000i-0000000900-f3f4d117f501ced5bbec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0791 C6H9N3+ 3 123.0791 -0.23
  151.0747 C7H9N3O+ 3 151.074 4.41
  163.1115 C11H15O+ 3 163.1117 -1.33
  179.109 C2H17N3O6+ 4 179.1112 -12.45
  209.1161 C10H15N3O2+ 5 209.1159 1.04
  362.1129 C20H16N3O4+ 9 362.1135 -1.64
  754.3371 C42H48N3O10+ 3 754.3334 4.82
  755.3379 C42H49N3O10+ 3 755.3412 -4.41
  756.3418 C41[13]CH49N3O10+ 1 756.3451 -4.4
  784.3359 C43H50N3O11+ 1 784.344 -10.29
  785.3458 C43H51N3O11+ 1 785.3518 -7.63
  785.3611 C43H51N3O11+ 1 785.3518 11.84
  786.362 C43H52N3O11+ 1 786.3596 2.95
  787.3673 C42[13]CH52N3O11+ 1 787.3635 4.78
  788.3706 C41[13]C2H52N3O11+ 1 788.3669 4.69
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  123.0791 304 5
  151.0747 836 15
  163.1115 344 6
  179.109 328 6
  209.1161 360 6
  362.1129 576 10
  754.3371 12012 222
  755.3379 5620 104
  756.3418 1604 29
  784.3359 384 7
  785.3458 476 8
  785.3611 388 7
  786.362 53980 999
  787.3673 24592 455
  788.3706 7380 136
//