MassBank Record: EQ369353



 Rifaximin; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ369353
RECORD_TITLE: Rifaximin; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3693

CH$NAME: Rifaximin CH$NAME: (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,36-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027, 32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl acetate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C43H51N3O11 CH$EXACT_MASS: 785.35236 CH$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$LINK: PUBCHEM 53395233 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10482302
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 784.3448 MS$FOCUSED_ION: PRECURSOR_M/Z 784.3451 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-03di-0009000000-51c24f8f2118d045dce3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0346 C3H5O- 1 57.0346 -0.5 59.0138 C2H3O2- 1 59.0139 -0.05 83.0502 C5H7O- 1 83.0502 -0.58 85.0294 C4H5O2- 1 85.0295 -0.74 97.0659 C6H9O- 1 97.0659 -0.19 105.071 C8H9- 1 105.071 0.06 107.0503 C7H7O- 1 107.0502 0.11 108.0454 C6H6NO- 1 108.0455 -1.18 111.0452 C6H7O2- 1 111.0452 0.69 121.0534 C7H7NO- 1 121.0533 0.48 121.0659 C8H9O- 1 121.0659 -0.07 123.0816 C8H11O- 1 123.0815 0.26 125.0607 C7H9O2- 1 125.0608 -0.66 136.0767 C8H10NO- 1 136.0768 -0.64 151.0764 C9H11O2- 1 151.0765 -0.48 164.0717 C9H10NO2- 1 164.0717 -0.32 277.0855 C16H11N3O2- 1 277.0857 -0.7 277.0987 C17H13N2O2- 1 277.0983 1.58 279.0787 C16H11N2O3- 1 279.0775 4.24 290.0936 C17H12N3O2- 2 290.0935 0.21 291.1013 C17H13N3O2- 2 291.1013 -0.05 292.0854 C17H12N2O3- 1 292.0853 0.34 292.1102 C17H14N3O2- 2 292.1092 3.66 293.0793 C16H11N3O3- 2 293.0806 -4.37 293.0933 C17H13N2O3- 1 293.0932 0.59 294.089 C16H12N3O3- 2 294.0884 2.02 304.1091 C18H14N3O2- 2 304.1092 0 305.0798 C17H11N3O3- 1 305.0806 -2.52 306.0884 C17H12N3O3- 2 306.0884 -0.08 307.0963 C17H13N3O3- 2 307.0962 0.1 308.1041 C17H14N3O3- 2 308.1041 0.15 309.076 C16H11N3O4- 2 309.0755 1.51 317.0939 C19H13N2O3- 1 317.0932 2.38 318.0864 C15H14N2O6- 1 318.0857 2.22 319.1091 C19H15N2O3- 1 319.1088 0.83 320.0675 C17H10N3O4- 2 320.0677 -0.59 320.104 C18H14N3O3- 2 320.1041 -0.05 330.0883 C19H12N3O3- 2 330.0884 -0.35 331.0966 C19H13N3O3- 2 331.0962 1.09 332.104 C19H14N3O3- 2 332.1041 -0.04 333.0753 C18H11N3O4- 2 333.0755 -0.7 333.0897 C19H13N2O4- 2 333.0881 4.77 333.1122 C19H15N3O3- 2 333.1119 0.81 334.0835 C18H12N3O4- 2 334.0833 0.63 334.1193 C19H16N3O3- 1 334.1197 -1.24 342.0874 C20H12N3O3- 2 342.0884 -2.85 343.0732 C20H11N2O4- 1 343.0724 2.21 343.0966 C20H13N3O3- 2 343.0962 1.14 344.082 C23H10N3O- 1 344.0829 -2.6 344.1043 C20H14N3O3- 2 344.1041 0.74 345.0888 C20H13N2O4- 1 345.0881 2.14 345.1095 C17H17N2O6- 1 345.1092 0.96 346.096 C20H14N2O4- 1 346.0959 0.24 346.1197 C20H16N3O3- 2 346.1197 -0.13 347.1038 C20H15N2O4- 1 347.1037 0.2 348.0984 C19H14N3O4- 1 348.099 -1.66 356.1027 C21H14N3O3- 2 356.1041 -3.92 358.0828 C20H12N3O4- 1 358.0833 -1.48 358.1187 C18H18N2O6- 2 358.117 4.62 359.0912 C20H13N3O4- 2 359.0912 0.02 360.0991 C20H14N3O4- 2 360.099 0.42 361.1068 C20H15N3O4- 2 361.1068 -0.04 362.1146 C20H16N3O4- 2 362.1146 -0.16 370.1189 C22H16N3O3- 1 370.1197 -2.12 371.1037 C22H15N2O4- 1 371.1037 -0.16 372.0986 C21H14N3O4- 2 372.099 -0.94 373.1057 C21H15N3O4- 2 373.1068 -3.01 374.1145 C21H16N3O4- 2 374.1146 -0.43 376.071 C20H12N2O6- 2 376.0701 2.46 382.1554 C24H20N3O2- 1 382.1561 -1.7 384.1345 C23H18N3O3- 2 384.1354 -2.15 386.0781 C21H12N3O5- 2 386.0782 -0.4 386.1135 C22H16N3O4- 2 386.1146 -3.03 387.0857 C21H13N3O5- 2 387.0861 -1.01 388.0937 C21H14N3O5- 2 388.0939 -0.47 393.0971 C20H15N3O6- 2 393.0966 1.16 396.1359 C24H18N3O3- 2 396.1354 1.22 398.1508 C24H20N3O3- 2 398.151 -0.62 400.0928 C22H14N3O5- 2 400.0939 -2.76 402.1093 C22H16N3O5- 2 402.1095 -0.56 403.1173 C22H17N3O5- 2 403.1174 -0.05 404.1252 C22H18N3O5- 2 404.1252 0.06 410.15 C25H20N3O3- 2 410.151 -2.4 412.1318 C24H18N3O4- 2 412.1303 3.64 424.1286 C25H18N3O4- 2 424.1303 -3.84 426.1107 C26H18O6- 2 426.1109 -0.42 426.146 C25H20N3O4- 2 426.1459 0.21 438.11 C25H16N3O5- 2 438.1095 0.95 439.1652 C27H23N2O4- 2 439.1663 -2.51 440.125 C25H18N3O5- 2 440.1252 -0.42 440.1979 C27H26N3O3- 2 440.198 -0.19 441.1332 C25H19N3O5- 2 441.133 0.32 442.1434 C27H22O6- 2 442.1422 2.77 452.1252 C26H18N3O5- 2 452.1252 -0.03 454.1407 C26H20N3O5- 2 454.1408 -0.23 458.1708 C26H24N3O5- 2 458.1721 -3 464.1609 C28H22N3O4- 3 464.1616 -1.53 466.1408 C27H20N3O5- 2 466.1408 -0.18 468.1925 C28H26N3O4- 3 468.1929 -0.92 482.172 C28H24N3O5- 2 482.1721 -0.26 483.18 C28H25N3O5- 2 483.18 -0.02 484.1878 C28H26N3O5- 2 484.1878 -0.05 510.1668 C29H24N3O6- 3 510.1671 -0.53 512.1827 C29H26N3O6- 2 512.1827 0.02 692.2935 C37H44N2O11- 1 692.2951 -2.32 PK$NUM_PEAK: 105 PK$PEAK: m/z int. rel.int. 57.0346 16909.3 4 59.0138 362148.8 95 83.0502 42017.2 11 85.0294 11900.1 3 97.0659 11122 2 105.071 16562.7 4 107.0503 13486.4 3 108.0454 11158.5 2 111.0452 4341.8 1 121.0534 5297.5 1 121.0659 63726.6 16 123.0816 290178 76 125.0607 52523.1 13 136.0767 109407.7 28 151.0764 45753.1 12 164.0717 35410.9 9 277.0855 45409.5 11 277.0987 4140.6 1 279.0787 4108.6 1 290.0936 15471 4 291.1013 73531.7 19 292.0854 5002.9 1 292.1102 18217.5 4 293.0793 16663 4 293.0933 9686 2 294.089 18193 4 304.1091 34998.9 9 305.0798 63274.1 16 306.0884 166293.6 43 307.0963 53897.3 14 308.1041 165666.8 43 309.076 13750.5 3 317.0939 8255.8 2 318.0864 21356.6 5 319.1091 14323.7 3 320.0675 18542.7 4 320.104 21331.1 5 330.0883 19403.3 5 331.0966 12354.2 3 332.104 170160.6 44 333.0753 74034.4 19 333.0897 50905.4 13 333.1122 147860.4 38 334.0835 89418.8 23 334.1193 31271.5 8 342.0874 5555.5 1 343.0732 3844.6 1 343.0966 15322.9 4 344.082 53965.3 14 344.1043 11801.6 3 345.0888 64749.6 17 345.1095 6752.2 1 346.096 22860.2 6 346.1197 20969 5 347.1038 2079974.2 547 348.0984 9135 2 356.1027 5611 1 358.0828 47426 12 358.1187 28635.2 7 359.0912 752868.2 198 360.0991 3795855.8 999 361.1068 996245.8 262 362.1146 557142.4 146 370.1189 29232.5 7 371.1037 48372.8 12 372.0986 22209.8 5 373.1057 83420.8 21 374.1145 61781.3 16 376.071 5323.4 1 382.1554 5192.7 1 384.1345 5020.4 1 386.0781 177367.5 46 386.1135 24458.9 6 387.0857 141371.2 37 388.0937 228470.1 60 393.0971 64100.6 16 396.1359 18285.1 4 398.1508 9002.3 2 400.0928 11753.3 3 402.1093 82905.3 21 403.1173 26725.4 7 404.1252 19199.2 5 410.15 23950.5 6 412.1318 4657.5 1 424.1286 4036.4 1 426.1107 5286.7 1 426.146 21704.6 5 438.11 12999.6 3 439.1652 17754.4 4 440.125 11227.2 2 440.1979 31016.9 8 441.1332 46231.9 12 442.1434 3877.7 1 452.1252 21281.2 5 454.1407 340958.4 89 458.1708 9553.9 2 464.1609 26229.3 6 466.1408 10821.6 2 468.1925 24420.6 6 482.172 140781.1 37 483.18 9458.3 2 484.1878 24534.5 6 510.1668 12931.9 3 512.1827 42133.2 11 692.2935 5274.4 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