ACCESSION: MSBNK-BAFG-CSL23111014266
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-03di-0009301200-77dc1b087d20a57f4d5e
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  123.0787 7.4 23
  306.0805 7.8 25
  307.089 5.4 17
  308.0983 11.1 35
  332.0974 6.6 21
  333.0734 9 28
  333.1047 6.1 19
  334.077 5.9 18
  345.0799 4.9 15
  346.0876 7.7 24
  347.0982 144.2 463
  359.0842 37.2 119
  360.0935 310.8 999
  361.1003 87.1 279
  362.1086 44.3 142
  373.1007 7.8 25
  374.106 5.2 16
  386.0719 19.2 61
  387.0794 30.1 96
  388.0854 22.5 72
  402.0999 9.1 29
  403.1101 4.6 14
  404.1139 3.2 10
  439.1529 3.3 10
  440.188 6.8 21
  441.124 7.1 22
  452.1121 3.2 10
  454.133 58.7 188
  464.1524 4.3 13
  466.1672 5.1 16
  467.1419 5.2 16
  468.1852 8.4 27
  482.1637 126.5 406
  483.1707 11.8 37
  484.1774 11.9 38
  510.1573 15.2 48
  512.1724 28.6 91
  516.2008 4.5 14
  544.1972 8.7 27
  568.2019 13.4 43
  570.2146 11.4 36
  604.2198 11.3 36
  634.245 11.5 36
  638.2752 10.1 32
  648.2955 7.7 24
  662.2624 5.3 17
  692.2864 91.9 295
  694.3007 8.7 27
  724.3123 119.7 384
  726.2894 8.7 27
  752.3042 8.7 27
  784.3328 90.6 291
//