ACCESSION: MSBNK-BAFG-CSL23111014263
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 70 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$FOCUSED_ION: PRECURSOR_M/Z 784.3451
MS$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$SPLASH: splash10-03di-0009100000-1a8f7127ce2afacc9981
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  123.0789 7.6 18
  277.0805 5.7 14
  291.0953 4.5 11
  305.0749 8.1 20
  306.0839 13.5 33
  307.0894 8.2 20
  308.098 15.3 38
  332.0973 16.3 40
  333.0753 14.6 36
  333.1053 13.2 32
  334.078 8.7 21
  344.0745 4.9 12
  345.0813 6.6 16
  346.0867 6.8 16
  347.0984 181.8 452
  358.0771 5.1 12
  359.0857 74.5 185
  360.0944 401.4 999
  361.1014 113.2 281
  362.1091 58.9 146
  371.107 7.6 18
  373.0997 11.2 27
  374.1083 6 14
  386.0725 21 52
  387.0815 26.9 66
  388.0881 25.7 63
  402.1034 14.2 35
  403.1093 7.3 18
  439.1603 5.3 13
  440.1883 7.1 17
  441.1252 7.6 18
  454.1335 64.7 161
  464.1539 6.9 17
  467.1419 6 14
  468.1823 7.3 18
  482.1639 57.3 142
  483.1728 9.2 22
  484.1777 8.8 21
  510.1567 8.1 20
  512.1752 17.3 43
  516.2067 5.4 13
  544.2 4.9 12
  634.2442 5.7 14
  638.2764 6.1 15
  692.2839 21.2 52
  694.3 5 12
  724.3128 23.6 58
  784.3348 5.2 12
//