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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)

ACCESSION: EQ369352
RECORD_TITLE: Rifaximin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, 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$LINK: PUBCHEM CID:53395233
CH$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
//

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