ACCESSION: MSBNK-BAFG-CSL23111014202
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 808.3416
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-001j-0029000000-8c9260515acd7a5340b5
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  67.0538 0.8 81
  79.0545 0.6 61
  81.0698 0.6 61
  91.0547 1.4 142
  93.0706 0.7 71
  95.0499 0.6 61
  95.0856 1.7 173
  105.0692 1.1 112
  107.0846 0.8 81
  109.0636 0.9 91
  123.0797 0.6 61
  245.1103 0.6 61
  248.0944 1.3 132
  249.1023 1.2 122
  263.116 1.1 112
  264.0886 0.5 50
  273.1033 0.8 81
  276.0918 1.4 142
  277.0988 3 305
  290.103 0.6 61
  291.1132 3.2 326
  301.0997 3.1 316
  304.0839 1 101
  305.0924 1.6 163
  313.0848 1.4 142
  317.0922 1.2 122
  319.1088 4.5 458
  329.0932 2.9 295
  332.0833 1.3 132
  332.0966 0.7 71
  334.1134 0.5 50
  340.0689 1.5 152
  345.0874 0.5 50
  346.0971 0.6 61
  347.1035 9.8 999
  354.085 2.2 224
  355.0935 1.4 142
  360.0995 0.6 61
  361.1106 0.5 50
  362.1154 2.2 224
  368.0706 0.6 61
  369.0862 1.3 132
  370.0944 0.6 61
  382.0813 7.8 795
  383.0889 8.4 856
  384.0957 1.4 142
  385.1025 1.3 132
//
