ACCESSION: MSBNK-BAFG-CSL23111014355
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-06tg-6898200000-6a8446254d0915724a40
PK$NUM_PEAK: 272
PK$PEAK: m/z int. rel.int.
  39.0226 0.9 56
  41.0375 1.8 113
  43.017 4.3 271
  43.0534 0.6 37
  53.0374 0.6 37
  55.0532 3.5 221
  57.0327 0.7 44
  59.0488 0.7 44
  65.0372 3.3 208
  67.0531 8 505
  69.0325 1.5 94
  69.0688 1.7 107
  77.0374 6.4 404
  79.053 6.5 410
  80.0593 0.7 44
  81.0687 3.3 208
  83.0479 1 63
  91.053 15.8 999
  92.0484 1.1 69
  93.0687 6.1 385
  95.048 4.5 284
  95.0846 11.3 714
  97.0635 1.6 101
  103.0528 1.8 113
  104.0619 0.5 31
  105.0412 0.6 37
  105.0683 11.5 727
  107.0481 1.2 75
  107.0841 5.9 373
  108.0553 2.1 132
  109.0633 4.3 271
  109.0995 1.3 82
  111.0786 0.8 50
  115.0529 3.1 196
  116.0601 1 63
  117.0684 3.2 202
  118.0774 0.7 44
  119.0583 0.6 37
  119.0846 4.4 278
  120.0919 0.4 25
  121.0637 2.1 132
  121.0997 0.8 50
  122.0711 0.4 25
  123.0786 3.9 246
  127.0519 0.7 44
  128.0618 2.2 139
  129.0686 2.6 164
  130.0763 2.8 177
  131.0847 1.1 69
  133.0634 1.5 94
  133.0995 1.5 94
  135.0796 2.5 158
  135.1158 0.5 31
  136.0846 0.5 31
  141.0691 1.8 113
  142.0765 1.7 107
  143.0843 1.9 120
  144.0932 0.9 56
  145.0637 0.8 50
  145.0999 1.9 120
  147.0779 1.1 69
  147.1144 0.5 31
  148.0875 1.6 101
  149.0971 0.8 50
  151.073 0.5 31
  152.0613 0.4 25
  153.0691 1.7 107
  154.076 0.4 25
  155.0843 1.8 113
  156.0921 1.1 69
  157.0988 0.9 56
  158.0705 0.6 37
  159.08 0.6 37
  159.1165 0.6 37
  160.0868 0.5 31
  163.1105 3.3 208
  165.0682 1.4 88
  167.0841 0.6 37
  169.0999 0.5 31
  170.109 0.4 25
  171.0812 0.7 44
  173.0942 0.7 44
  175.1094 0.5 31
  178.0746 0.5 31
  179.0845 0.6 37
  183.08 0.4 25
  192.0928 0.9 56
  193.1011 0.8 50
  195.079 0.5 31
  205.0738 0.5 31
  206.0812 0.9 56
  207.0895 0.6 37
  208.0948 0.8 50
  209.0945 0.5 31
  216.0707 0.5 31
  218.0824 1.6 101
  219.0896 4.1 259
  220.0972 2.8 177
  221.1073 1.8 113
  223.0824 0.8 50
  230.0827 0.7 44
  231.0937 1 63
  232.0981 1.6 101
  233.1054 2.2 139
  234.1022 2.9 183
  235.0855 1.3 82
  235.115 0.7 44
  236.0895 1.5 94
  237.1011 0.4 25
  243.0895 1.6 101
  244.094 1 63
  245.1028 2.1 132
  246.1027 0.5 31
  247.0858 3.1 196
  247.1097 0.4 25
  248.093 3.7 233
  249.1011 3.5 221
  250.1006 0.5 31
  251.0761 0.6 37
  255.089 0.9 56
  256.0965 0.5 31
  257.0921 0.8 50
  258.1021 1.3 82
  259.0844 0.7 44
  259.1027 0.6 37
  260.1178 1.1 69
  261.1026 3.7 233
  262.0981 2.9 183
  263.0796 0.6 37
  263.1117 2.7 170
  264.0833 1.6 101
  264.1147 1.5 94
  265.0904 1.5 94
  266.0899 0.8 50
  267.0888 0.4 25
  270.0981 0.6 37
  271.0886 1.2 75
  272.0935 1.5 94
  272.1159 0.4 25
  273.0669 0.5 31
  273.1004 3 189
  274.1005 1.5 94
  275.0801 1.3 82
  275.1019 0.4 25
  276.0881 2.5 158
  276.1122 1.5 94
  277.0964 4.4 278
  278.0972 1.1 69
  278.1278 0.9 56
  279.1022 1.1 69
  285.1015 0.6 37
  286.0978 1.3 82
  287.0823 1 63
  288.0847 0.8 50
  288.1128 1.8 113
  289.0947 3.3 208
  290.0938 4.4 278
  291.074 0.5 31
  291.1041 4.8 303
  292.0744 0.5 31
  292.108 4.6 290
  293.1186 0.6 37
  299.0806 0.7 44
  300.0904 0.9 56
  301.0977 3 189
  302.0723 0.4 25
  302.0939 1.9 120
  303.0772 0.7 44
  303.0996 0.4 25
  303.1125 0.6 37
  304.0823 1 63
  304.1091 1.2 75
  305.0933 1.3 82
  306.0824 0.5 31
  306.1234 3.1 196
  307.1076 1.2 75
  308.1163 0.6 37
  312.0913 0.5 31
  315.0979 2.1 132
  316.0664 0.5 31
  316.1085 2.6 164
  317.0915 4.8 303
  318.091 1.6 101
  319.1055 2.9 183
  320.1042 1 63
  322.1289 0.7 44
  326.0887 0.8 50
  327.1094 0.8 50
  329.0941 2 126
  329.1118 0.6 37
  330.0936 1.1 69
  330.1211 0.7 44
  331.111 1.1 69
  332.1035 5.4 341
  333.0877 0.5 31
  334.1179 3.1 196
  335.1053 0.6 37
  335.1374 0.5 31
  337.1182 0.4 25
  338.1284 0.4 25
  341.1141 0.6 37
  342.0877 0.5 31
  343.1027 0.6 37
  343.1278 0.5 31
  344.1035 3.3 208
  345.0858 3.5 221
  345.1173 0.9 56
  346.0938 4.2 265
  346.1224 0.4 25
  347.1009 4.2 265
  348.102 1.1 69
  348.1457 1.3 82
  350.1343 0.4 25
  353.0745 0.4 25
  355.1149 1 63
  356.0987 0.5 31
  358.108 1.6 101
  359.1033 0.6 37
  360.0976 6.3 398
  360.1495 0.4 25
  361.1043 3.6 227
  362.1128 5.9 373
  363.1352 0.7 44
  364.1131 0.5 31
  366.1243 0.8 50
  367.1267 0.9 56
  368.1388 0.4 25
  370.0855 0.4 25
  370.1181 0.5 31
  371.0987 1 63
  372.0983 1.3 82
  373.1037 0.7 44
  374.122 0.9 56
  377.1283 0.5 31
  377.1566 1 63
  380.1048 0.5 31
  380.1382 0.5 31
  385.1061 0.8 50
  387.1247 0.7 44
  388.1404 0.4 25
  392.1435 0.5 31
  396.0976 0.4 25
  396.1342 0.7 44
  396.1714 0.4 25
  398.1158 2 126
  399.1321 0.6 37
  400.1267 1.3 82
  406.1573 0.4 25
  407.1322 0.6 37
  409.1391 0.4 25
  410.1194 0.7 44
  410.1509 0.8 50
  412.1334 1.4 88
  418.1248 0.4 25
  419.1246 0.6 37
  422.1146 0.7 44
  422.1507 1 63
  424.1296 0.9 56
  432.1293 1.3 82
  433.1437 1.1 69
  435.1217 1.6 101
  436.1288 1.9 120
  437.1401 0.8 50
  438.1443 1.9 120
  446.145 0.9 56
  448.1336 1.5 94
  448.1656 1.1 69
  450.1442 2.6 164
  452.1641 1.1 69
  464.1614 1.2 75
  466.1796 0.4 25
  476.1614 0.4 25
//
