MassBank Record: MSBNK-BAFG-CSL23111014268
ACCESSION: MSBNK-BAFG-CSL23111014268
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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-0009000000-5863c0bd4350a509936d
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
123.0785 3.2 14
249.0831 2.2 10
263.0699 2.7 12
276.0845 9.3 42
277.082 20.8 94
289.0815 4.2 19
290.087 5.6 25
291.0951 6.1 27
301.0816 3.3 15
304.0745 2.6 11
304.1027 8.7 39
305.0799 11.9 54
306.0831 16.8 76
307.0908 3.7 16
308.0984 8.4 38
314.0888 3.6 16
315.0715 2.4 10
316.0708 4.3 19
316.1018 3.1 14
317.0734 7 31
318.0845 2.8 12
319.1001 6.8 30
329.0873 3.2 14
330.0836 21 95
331.0659 3 13
331.0894 3.2 14
332.0988 35.9 163
333.0805 14 63
333.1059 17.1 77
334.0781 8.5 38
334.1153 3.5 15
342.0832 3.2 14
343.0901 4.8 21
344.0753 8 36
345.0814 13.2 60
346.0818 5 22
347.0987 97.8 444
358.0782 8.8 40
358.1094 2.2 10
359.0852 72.8 331
360.0937 219.6 999
361.1005 35.7 162
362.1081 31.7 144
370.1128 2.2 10
371.0974 5.7 25
372.094 3.4 15
373.1006 5.7 25
374.1088 7.6 34
386.0723 15.4 70
387.0809 4.8 21
388.0876 14.2 64
410.1419 2.2 10
426.1382 4.4 20
438.0984 2.7 12
452.116 2.9 13
454.1335 30.6 139
482.1635 3.9 17
//