MassBank Record: EQ369352



 Rifaximin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ369352
RECORD_TITLE: Rifaximin; LC-ESI-QFT; MS2; CE: 30; 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 30 (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: splash10-01q9-0009400300-6b883e2fcd35bf63275b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0138 C2H3O2- 1 59.0139 -0.22 83.0503 C5H7O- 1 83.0502 0.26 85.0295 C4H5O2- 1 85.0295 0.32 111.0453 C6H7O2- 1 111.0452 0.96 121.0658 C8H9O- 1 121.0659 -0.32 123.0816 C8H11O- 1 123.0815 0.34 125.0607 C7H9O2- 1 125.0608 -0.66 136.0766 C8H10NO- 1 136.0768 -1.53 151.0764 C9H11O2- 1 151.0765 -0.29 164.0717 C9H10NO2- 1 164.0717 0.11 293.0944 C17H13N2O3- 1 293.0932 4.04 306.0885 C17H12N3O3- 2 306.0884 0.34 307.0959 C17H13N3O3- 1 307.0962 -1.11 308.1041 C17H14N3O3- 2 308.1041 0.24 320.1035 C18H14N3O3- 1 320.1041 -1.76 332.1036 C19H14N3O3- 1 332.1041 -1.43 333.0754 C18H11N3O4- 2 333.0755 -0.34 333.1125 C19H15N3O3- 2 333.1119 1.83 334.083 C18H12N3O4- 1 334.0833 -1.02 345.0876 C20H13N2O4- 1 345.0881 -1.39 346.0964 C20H14N2O4- 1 346.0959 1.49 347.1037 C20H15N2O4- 1 347.1037 -0.23 348.0996 C19H14N3O4- 2 348.099 1.84 358.0833 C20H12N3O4- 2 358.0833 -0.19 359.0903 C20H13N3O4- 2 359.0912 -2.52 360.099 C20H14N3O4- 2 360.099 0.17 361.1067 C20H15N3O4- 2 361.1068 -0.21 362.1146 C20H16N3O4- 2 362.1146 -0.08 370.1206 C22H16N3O3- 2 370.1197 2.42 373.1052 C18H17N2O7- 2 373.1041 2.94 374.1139 C21H16N3O4- 1 374.1146 -2.06 386.0778 C21H12N3O5- 2 386.0782 -1.05 387.0857 C21H13N3O5- 2 387.0861 -0.93 388.0937 C21H14N3O5- 2 388.0939 -0.47 389.1016 C21H15N3O5- 2 389.1017 -0.28 393.0967 C20H15N3O6- 2 393.0966 0.24 402.109 C22H16N3O5- 2 402.1095 -1.3 403.1164 C22H17N3O5- 2 403.1174 -2.48 404.1249 C22H18N3O5- 2 404.1252 -0.75 410.1497 C25H20N3O3- 2 410.151 -3.23 419.0751 C21H13N3O7- 3 419.0759 -1.9 429.0972 C23H15N3O6- 2 429.0966 1.37 438.1811 C27H24N3O3- 2 438.1823 -2.77 439.1665 C27H23N2O4- 1 439.1663 0.41 440.1975 C27H26N3O3- 2 440.198 -1.08 441.133 C25H19N3O5- 2 441.133 -0.11 442.1418 C27H22O6- 2 442.1422 -0.76 452.1253 C26H18N3O5- 2 452.1252 0.3 454.1409 C26H20N3O5- 2 454.1408 0.03 458.1727 C26H24N3O5- 2 458.1721 1.13 464.1604 C28H22N3O4- 2 464.1616 -2.46 468.1922 C28H26N3O4- 3 468.1929 -1.43 482.172 C28H24N3O5- 2 482.1721 -0.32 483.179 C28H25N3O5- 3 483.18 -2.05 484.1884 C28H26N3O5- 2 484.1878 1.15 510.1668 C29H24N3O6- 3 510.1671 -0.59 512.1823 C29H26N3O6- 3 512.1827 -0.8 515.1704 C28H25N3O7- 3 515.1698 1.17 692.2976 C37H44N2O11- 3 692.2951 3.67 724.3237 C41H46N3O9- 2 724.324 -0.41 784.3448 C43H50N3O11- 1 784.3451 -0.4 PK$NUM_PEAK: 61 PK$PEAK: m/z int. rel.int. 59.0138 203634.9 114 83.0503 17072 9 85.0295 13114.1 7 111.0453 3684.9 2 121.0658 9377.2 5 123.0816 145606.4 81 125.0607 60396.3 33 136.0766 34416.6 19 151.0764 55488.4 31 164.0717 64512.5 36 293.0944 3489.9 1 306.0885 21374.9 12 307.0959 3217.9 1 308.1041 53497.4 30 320.1035 3240.1 1 332.1036 3247.7 1 333.0754 19036.4 10 333.1125 2836.8 1 334.083 12233.4 6 345.0876 9627.5 5 346.0964 55577.4 31 347.1037 840387.2 472 348.0996 8115.5 4 358.0833 4047.5 2 359.0903 54174.2 30 360.099 1776976.1 999 361.1067 332577.5 186 362.1146 162118.1 91 370.1206 3668.6 2 373.1052 17181.8 9 374.1139 8450.4 4 386.0778 105117.1 59 387.0857 253633.5 142 388.0937 107536.2 60 389.1016 4682.3 2 393.0967 23680.2 13 402.109 31820.8 17 403.1164 16219.3 9 404.1249 16116.5 9 410.1497 5064.9 2 419.0751 2857 1 429.0972 11489.8 6 438.1811 2280.9 1 439.1665 11467.7 6 440.1975 20460.1 11 441.133 22818.9 12 442.1418 3136.5 1 452.1253 3281.5 1 454.1409 246657.9 138 458.1727 4293.7 2 464.1604 8672.2 4 468.1922 25785 14 482.172 1353821.6 761 483.179 30391.3 17 484.1884 44189.5 24 510.1668 68394.5 38 512.1823 92344.6 51 515.1704 21079.4 11 692.2976 385634.8 216 724.3237 556489.2 312 784.3448 995510.8 559 //