MassBank Record: MSBNK-BAFG-CSL23111014196
ACCESSION: MSBNK-BAFG-CSL23111014196
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-0f9t-1049000000-53a64bec29d1dae25be5
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
43.0176 0.5 70
67.0542 1.1 154
69.0692 0.6 84
77.0385 0.6 84
79.0538 0.7 98
81.0694 0.6 84
91.0538 1.4 196
93.0696 0.7 98
95.0495 0.5 70
95.0856 1.7 239
105.0699 1.3 182
107.0858 0.7 98
109.0646 0.5 70
219.0923 0.8 112
221.1086 0.5 70
234.0782 0.5 70
245.108 0.6 84
247.0871 0.7 98
248.094 2.4 337
249.101 1.8 253
255.0921 0.5 70
263.1198 1.5 211
272.0978 0.4 56
273.1025 1.9 267
276.0898 1.1 154
277.0973 2.6 365
283.0854 0.6 84
291.1132 4.4 619
301.0978 3 422
302.103 0.6 84
304.0836 1 140
305.0932 1.6 225
313.0831 0.9 126
317.0898 1.1 154
319.1084 2.9 408
329.0937 2.6 365
332.08 1.6 225
334.1204 0.4 56
340.0674 0.9 126
345.0878 1.2 168
346.0966 1.7 239
347.1049 7.1 999
354.0884 2 281
355.0943 1.3 182
360.0972 1.1 154
361.1051 0.9 126
362.1134 0.8 112
368.0625 0.4 56
369.0865 1.2 168
370.0921 0.7 98
382.0802 4.8 675
383.0884 2.8 393
384.1044 0.5 70
450.1462 0.5 70
//