ACCESSION: MSBNK-BAFG-CSL23111014360
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$FOCUSED_ION: PRECURSOR_M/Z 786.3597
MS$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$SPLASH: splash10-00ou-4394000000-e568171b03087b813606
PK$NUM_PEAK: 225
PK$PEAK: m/z int. rel.int.
  39.0222 1.4 122
  41.0377 2.3 201
  43.0172 3.6 315
  43.0532 0.4 35
  53.0373 0.6 52
  55.053 3.1 271
  57.0322 0.5 43
  65.0375 2.9 254
  67.0524 5.9 517
  69.0321 0.6 52
  69.0684 1 87
  71.0484 0.4 35
  77.0374 7.9 692
  78.0449 0.5 43
  79.0532 5.9 517
  80.0601 0.6 52
  81.0688 2.6 227
  83.0486 0.5 43
  91.0528 11.4 999
  92.0481 2.8 245
  93.0562 0.4 35
  93.0684 2.8 245
  95.048 2.9 254
  95.084 4.6 403
  97.0636 0.6 52
  103.052 1.6 140
  104.0624 0.5 43
  105.0457 0.4 35
  105.0686 6.6 578
  107.0476 1.2 105
  107.0834 1.4 122
  108.0553 1.6 140
  109.0633 2.3 201
  115.0526 2.8 245
  116.0589 0.7 61
  117.0683 1.9 166
  119.0833 2.5 219
  121.0643 1 87
  123.0791 0.9 78
  127.0529 1.1 96
  128.0606 2.2 192
  129.0683 2.4 210
  130.0763 1.2 105
  131.0849 0.6 52
  133.0638 1.2 105
  133.0993 0.5 43
  135.0796 0.4 35
  141.0684 2 175
  142.0752 0.8 70
  143.0842 1.3 113
  144.0917 0.6 52
  145.0645 0.8 70
  145.0991 0.4 35
  147.0785 0.7 61
  152.0621 0.5 43
  153.0683 1 87
  155.0842 1.4 122
  156.0899 0.7 61
  159.0795 0.5 43
  163.1105 1.1 96
  165.0696 0.9 78
  167.0855 0.4 35
  178.0756 0.5 43
  179.0823 0.9 78
  191.072 0.7 61
  192.0674 1.3 113
  203.0717 0.5 43
  204.0802 0.6 52
  205.0751 2.3 201
  206.0823 1.6 140
  207.0923 1.2 105
  208.0847 0.6 52
  208.0987 0.4 35
  209.1032 0.6 52
  216.0708 1 87
  217.0752 1.7 148
  218.0837 3.6 315
  219.0896 6.9 604
  220.0984 4.3 376
  221.0717 0.5 43
  221.0939 0.4 35
  221.1066 1.2 105
  222.1005 0.5 43
  229.0736 1.2 105
  230.0776 1.1 96
  231.0907 2.2 192
  232.0989 3.3 289
  233.0691 0.4 35
  233.1052 2.9 254
  234.0779 0.9 78
  234.1021 5 438
  235.0847 1.9 166
  235.1092 0.9 78
  236.0861 1.5 131
  237.1005 0.4 35
  241.0831 0.6 52
  242.0823 0.9 78
  243.091 2.3 201
  244.0856 1.3 113
  244.0982 0.8 70
  245.1019 2.3 201
  246.0786 0.4 35
  246.0983 0.8 70
  246.1113 0.5 43
  247.0855 3.2 280
  247.1105 0.8 70
  248.0926 2.8 245
  248.1139 1 87
  249.1005 3.5 306
  250.072 0.5 43
  250.0962 1.2 105
  251.0768 0.6 52
  257.1017 0.7 61
  258.0782 1.1 96
  258.1004 1 87
  259.0845 1.8 157
  259.1039 0.5 43
  260.0897 1.1 96
  260.1155 1.1 96
  261.1008 2.7 236
  262.0974 3.9 341
  263.0828 0.9 78
  263.1093 1.3 113
  264.0797 0.5 43
  264.0919 0.6 52
  264.1112 0.9 78
  265.0915 1.3 113
  266.0901 0.5 43
  269.0946 0.6 52
  270.0781 0.5 43
  270.1029 0.4 35
  271.0855 1.3 113
  272.0925 2 175
  273.0993 1.5 131
  274.0717 0.4 35
  274.0964 1.3 113
  275.0817 1.4 122
  275.1124 0.6 52
  276.0868 1.6 140
  276.1104 1.4 122
  277.0978 1.9 166
  278.0916 0.5 43
  279.1071 0.6 52
  286.095 1.7 148
  287.0792 0.5 43
  288.0864 1.6 140
  288.1089 0.8 70
  289.0956 2.1 184
  290.0917 4.1 359
  291.0755 0.6 52
  291.0999 2.5 219
  292.1081 2.1 184
  293.0915 0.4 35
  299.0802 0.7 61
  300.0901 0.5 43
  300.1149 0.7 61
  301.0593 0.4 35
  301.0943 1.8 157
  302.0915 1.5 131
  303.101 0.8 70
  304.1085 1 87
  305.0906 0.7 61
  306.0878 0.4 35
  306.1279 0.6 52
  307.1142 1.4 122
  308.1074 0.7 61
  314.0906 1.2 105
  315.1056 1 87
  316.0754 0.5 43
  316.107 2.3 201
  317.0902 3 262
  318.0866 0.8 70
  318.1004 0.6 52
  319.1094 1.1 96
  320.1099 0.8 70
  322.1267 0.7 61
  323.1049 0.8 70
  323.1402 0.5 43
  328.1149 0.6 52
  330.0866 1.1 96
  331.0944 0.6 52
  332.0768 0.8 70
  332.1022 3 262
  333.0894 0.7 61
  333.1264 0.4 35
  334.1374 1.1 96
  335.1396 0.5 43
  336.1497 0.5 43
  337.1182 0.5 43
  343.1012 0.6 52
  344.1018 1.1 96
  345.0862 2.8 245
  346.0841 1.7 148
  346.127 0.5 43
  347.0913 0.5 43
  347.1106 0.5 43
  348.1091 0.7 61
  350.1311 0.7 61
  352.1091 0.6 52
  353.1204 0.9 78
  355.1008 0.6 52
  358.1073 0.4 35
  360.0976 4.6 403
  361.0985 1 87
  362.115 1.8 157
  363.1345 0.7 61
  364.1187 0.6 52
  365.1155 0.5 43
  366.1228 1.3 113
  370.0822 0.6 52
  371.1007 0.6 52
  372.0997 0.8 70
  396.1449 1.3 113
  398.1164 1 87
  404.1439 0.9 78
  408.135 0.5 43
  410.1214 0.5 43
  421.109 0.4 35
  424.1435 0.4 35
  432.1363 0.9 78
  435.1192 0.8 70
  436.1296 1.4 122
  446.1541 0.6 52
  448.1312 0.5 43
  450.1417 0.8 70
//