ACCESSION: MSBNK-BAFG-CSL23111014363
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Rifaximin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₄₃H₅₁N₃O₁₁
CH$EXACT_MASS: 785.3524
CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C
CH$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)
CH$LINK: CAS 80621-81-4
CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.765 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 786.3597
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0udi-0311000900-92e29c23e06bf436ae56
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  95.0483 4.4 11
  95.0844 9 22
  107.0846 10.6 26
  109.0648 4.6 11
  121.0998 4.4 11
  123.0794 15.3 38
  135.0794 6.8 17
  137.095 6.6 16
  145.1006 4.8 12
  147.1164 6.7 16
  151.0745 50.3 127
  153.0899 9.8 24
  159.1159 5.1 12
  161.0952 9.2 23
  163.1113 29.6 75
  165.1267 5.3 13
  173.0951 7.7 19
  173.1319 4.1 10
  175.1105 8.9 22
  179.1058 18.2 46
  191.1063 21.5 54
  193.122 6.6 16
  201.1266 6 15
  203.1426 4.4 11
  209.1171 10.7 27
  219.1374 6.2 15
  231.137 4.4 11
  269.1905 4.8 12
  271.1699 4.2 10
  279.1753 7.5 19
  297.1844 12.7 32
  315.1953 11.7 29
  347.1024 6.8 17
  361.1064 5.6 14
  362.1146 41 103
  676.3039 13.2 33
  694.3177 27.5 69
  708.331 5.3 13
  718.3158 6 15
  726.3383 4.1 10
  736.328 71.3 180
  754.3398 394.1 999
  755.3394 6.4 16
  768.3538 25.3 64
  786.3626 29.8 75
//