ACCESSION: MSBNK-BAFG-CSL23111014356
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0bvm-6769200000-0a3203025cefe32ec9a8
PK$NUM_PEAK: 261
PK$PEAK: m/z int. rel.int.
  39.0223 1.1 62
  41.0379 2 114
  43.0171 4.7 268
  43.0533 0.5 28
  53.0376 0.4 22
  55.0533 3.5 199
  57.0319 0.7 39
  65.0378 2 114
  67.0531 8.4 479
  69.0321 1.7 97
  69.0688 2.1 119
  77.0373 7.1 405
  79.0532 7.1 405
  80.0616 0.5 28
  81.0688 3.9 222
  83.0481 1 57
  85.0641 0.7 39
  91.0531 17.5 999
  92.0481 1.2 68
  93.0687 6.3 359
  95.0482 5.3 302
  95.0718 0.5 28
  95.0842 12.5 713
  97.0636 1.9 108
  103.053 2.1 119
  105.0687 11 627
  107.0482 1.7 97
  107.0845 8 456
  108.0557 1.7 97
  109.0635 6.5 371
  109.1005 1.3 74
  111.0783 1.4 79
  115.0529 3 171
  116.0605 0.9 51
  117.0682 2.7 154
  119.0585 0.4 22
  119.0842 6.1 348
  120.0899 0.6 34
  121.0637 2.1 119
  121.1002 1.3 74
  123.0788 5.2 296
  127.0522 0.8 45
  128.0604 2.2 125
  129.0688 2.2 125
  130.076 2.9 165
  131.0843 1.7 97
  133.0634 1.4 79
  133.074 0.5 28
  133.1002 2.5 142
  135.079 3.6 205
  135.115 0.7 39
  141.0689 1.7 97
  142.077 1.8 102
  143.0849 2.3 131
  144.0922 1 57
  145.0636 1.1 62
  145.0999 2.7 154
  146.0708 0.8 45
  147.0797 1.2 68
  147.1165 0.8 45
  148.0875 1.4 79
  149.0938 0.8 45
  151.0728 0.6 34
  152.0605 0.5 28
  154.0766 0.5 28
  155.0844 1.2 68
  156.0924 0.9 51
  157.0983 1.7 97
  158.1072 0.6 34
  159.0793 1.1 62
  159.1158 0.8 45
  160.0869 1.1 62
  161.0965 0.8 45
  163.1112 4.5 256
  165.0689 1.1 62
  167.0847 0.6 34
  170.1079 0.7 39
  171.0791 0.5 28
  172.0865 0.4 22
  173.0942 0.9 51
  179.0855 0.6 34
  182.0662 0.5 28
  183.0799 0.4 22
  186.1025 0.5 28
  193.098 1.1 62
  194.0804 0.4 22
  197.096 0.4 22
  205.0722 0.4 22
  207.088 0.9 51
  209.1014 0.6 34
  216.0893 0.6 34
  218.0827 0.7 39
  219.0903 2.8 159
  220.0988 2.1 119
  221.1042 1.1 62
  222.1006 0.5 28
  231.0918 0.6 34
  232.0989 0.9 51
  233.1055 1.6 91
  234.102 2 114
  235.0831 1.1 62
  235.1156 1.2 68
  236.0946 1.4 79
  243.0886 0.9 51
  244.0981 1 57
  245.1046 1.2 68
  246.1041 0.7 39
  247.0864 2.2 125
  248.0937 4.3 245
  249.1021 3.1 176
  250.1008 1.1 62
  251.1158 0.8 45
  256.1 0.5 28
  257.1052 1 57
  259.0842 1.1 62
  260.0896 0.7 39
  260.1177 0.6 34
  261.1022 2.7 154
  262.098 2.4 137
  263.1091 2.9 165
  264.0887 1.5 85
  264.1123 1 57
  265.0976 1 57
  266.0934 0.9 51
  270.0969 1 57
  271.0877 1 57
  272.0901 0.9 51
  273.0632 0.5 28
  273.1028 2.1 119
  274.0975 1.6 91
  275.0818 0.9 51
  275.101 0.5 28
  276.0897 2.5 142
  276.1083 0.8 45
  277.0969 4.8 274
  278.0991 1.1 62
  278.1275 0.9 51
  279.106 1.1 62
  285.1 0.7 39
  286.095 0.4 22
  287.0789 0.6 34
  287.1068 0.5 28
  288.1094 1.6 91
  289.0974 3.5 199
  290.0913 3.9 222
  291.077 0.6 34
  291.1046 5.7 325
  292.1079 4.3 245
  293.1132 0.8 45
  294.0922 0.4 22
  300.0904 0.4 22
  301.0969 3.9 222
  302.094 2.5 142
  303.0745 1 57
  303.1054 1.9 108
  304.084 0.4 22
  304.11 1.7 97
  305.0913 1.7 97
  305.1186 0.4 22
  306.0976 0.5 28
  306.1238 3.6 205
  307.1058 0.8 45
  308.1067 0.5 28
  315.1048 0.9 51
  316.1085 3.6 205
  317.0909 6.2 353
  318.0934 3 171
  319.1067 4.1 234
  320.1025 1.8 102
  326.0964 1.1 62
  329.0919 2.3 131
  329.1147 1.1 62
  330.0985 1.5 85
  330.1298 0.5 28
  331.103 1.3 74
  332.1005 6.7 382
  333.0863 1.4 79
  333.1135 0.6 34
  334.1177 3.5 199
  335.1036 0.6 34
  335.1402 0.4 22
  337.1208 0.5 28
  338.1346 0.5 28
  340.0982 0.7 39
  343.1245 0.5 28
  344.1028 4.1 234
  345.0887 4.9 279
  346.0949 5.8 331
  347.1018 5.6 319
  348.1065 1.7 97
  350.1236 0.5 28
  356.0976 1.1 62
  358.1081 1.2 68
  359.1029 1.7 97
  360.0989 7.5 428
  361.1045 4.6 262
  362.1136 11 627
  363.123 1.1 62
  366.1234 0.9 51
  368.14 0.9 51
  369.1257 0.4 22
  370.0932 0.5 28
  370.1202 0.7 39
  371.1032 0.6 34
  371.1117 0.8 45
  372.0982 1.5 85
  374.12 0.6 34
  376.1426 0.8 45
  377.148 0.8 45
  380.1422 0.7 39
  381.1474 0.8 45
  382.1198 0.5 28
  382.1545 0.6 34
  385.1091 1.4 79
  385.1473 0.5 28
  386.1141 0.6 34
  390.1238 1 57
  394.1556 0.5 28
  396.1356 0.6 34
  396.1682 0.7 39
  398.1132 2.8 159
  398.1508 1.1 62
  399.1267 0.6 34
  400.1312 1.1 62
  401.1255 0.5 28
  408.1365 1.1 62
  409.1058 0.4 22
  410.1141 0.4 22
  412.1276 0.9 51
  413.128 0.7 39
  418.1209 0.6 34
  418.1549 0.5 28
  419.1238 0.4 22
  420.1357 1.3 74
  420.1698 0.5 28
  422.1551 1 57
  424.1276 1.3 74
  424.1712 0.5 28
  426.1452 0.8 45
  427.1454 0.5 28
  432.1353 1.5 85
  434.1165 0.5 28
  434.1509 0.5 28
  435.1203 1.9 108
  436.1304 2.5 142
  436.164 0.9 51
  437.1366 0.8 45
  438.1451 2.4 137
  438.1826 0.6 34
  439.1588 0.4 22
  446.1492 1.3 74
  448.1285 1.1 62
  448.1655 1.1 62
  450.1433 3.3 188
  450.1879 0.5 28
  451.1489 0.7 39
  452.159 2.1 119
  462.1436 1.4 79
  464.1598 0.6 34
  466.1789 1.7 97
  478.1657 0.6 34
//