ACCESSION: MSBNK-BAFG-CSL23111014351
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-03di-1912100000-29272f4d19967b691443
PK$NUM_PEAK: 264
PK$PEAK: m/z int. rel.int.
  39.0228 0.4 10
  41.0379 0.7 17
  43.0172 1.9 48
  55.054 0.8 20
  57.0322 0.5 12
  65.037 0.5 12
  67.0532 3.2 81
  69.0326 1.9 48
  69.0684 1.8 45
  71.0478 0.5 12
  77.0372 1.8 45
  79.0526 3.2 81
  81.0685 3 76
  83.0475 1.2 30
  83.0842 0.4 10
  85.0258 0.4 10
  85.0634 1.1 28
  91.0527 4.9 125
  93.0684 6.4 163
  95.0478 5.3 135
  95.066 0.6 15
  95.0841 20.6 526
  97.0262 0.6 15
  97.0632 4.2 107
  97.0991 0.7 17
  99.0439 0.5 12
  99.0798 0.6 15
  103.0521 0.5 12
  105.0683 5.6 143
  107.0476 0.7 17
  107.0842 15.4 393
  108.0551 0.6 15
  109.0637 8.5 217
  109.1001 4.1 104
  111.0427 1.1 28
  111.0787 3.9 99
  113.0585 0.9 22
  115.0527 0.8 20
  117.0685 1.7 43
  119.0842 5.8 148
  120.0869 0.4 10
  121.0631 4.4 112
  121.0993 5.7 145
  123.0791 27.1 692
  123.115 1.5 38
  125.0578 0.8 20
  125.0949 3.7 94
  127.0734 0.6 15
  128.0598 0.7 17
  129.0679 0.5 12
  130.0762 1.6 40
  131.0844 2.4 61
  133.0627 2 51
  133.0998 6 153
  135.0791 12 306
  135.1153 4.8 122
  137.0582 1.1 28
  137.0944 3.8 97
  137.1308 1.5 38
  139.0746 1.4 35
  139.1097 1.1 28
  141.0694 0.5 12
  141.0896 0.4 10
  142.076 0.5 12
  143.0844 2.2 56
  144.0913 0.8 20
  145.0634 0.4 10
  145.0998 9.9 252
  147.0792 1.5 38
  147.1154 9.2 235
  149.0572 1 25
  149.0948 2.7 68
  149.1308 0.8 20
  151.0742 31.1 794
  151.1102 1.3 33
  153.0899 5.4 137
  155.0843 0.8 20
  155.1065 0.5 12
  156.0924 0.9 22
  157.0997 3.5 89
  158.1064 0.9 22
  159.0792 1.2 30
  159.1161 4.7 120
  160.0871 1.2 30
  161.0948 11.3 288
  161.1305 1.1 28
  163.0784 0.6 15
  163.1107 29.2 746
  165.1261 2.7 68
  167.1037 0.4 10
  169.0989 0.9 22
  170.108 0.9 22
  171.0796 0.6 15
  171.1158 2.8 71
  172.0887 0.4 10
  172.1234 0.9 22
  173.095 7.3 186
  173.1316 5.6 143
  174.0991 0.6 15
  175.1102 6.9 176
  175.147 1.3 33
  177.0912 3.7 94
  177.1255 1.9 48
  179.1049 5.2 132
  181.1209 1.5 38
  183.1152 1.4 35
  184.1208 0.4 10
  185.0955 1 25
  185.1317 3.1 79
  186.102 0.9 22
  187.1104 1.4 35
  187.1479 1.3 33
  189.0894 0.6 15
  189.1274 1.5 38
  191.1054 9.7 247
  191.142 0.5 12
  193.1214 1.8 45
  195.1143 1.5 38
  197.1314 1.1 28
  198.1391 0.9 22
  199.1114 2 51
  199.1473 0.8 20
  201.1266 3.9 99
  203.1053 0.8 20
  203.1419 2.7 68
  207.1156 0.5 12
  209.1157 0.5 12
  209.1317 2.7 68
  211.1127 0.8 20
  211.1457 1.2 30
  213.1267 2.5 63
  213.1615 0.5 12
  215.1414 0.9 22
  217.1209 1.4 35
  217.1598 0.6 15
  219.1372 1.7 43
  221.1314 0.5 12
  221.155 0.5 12
  223.1111 0.7 17
  223.1473 1.9 48
  225.1244 0.6 15
  225.1625 1.2 30
  227.1442 1.3 33
  229.1216 0.5 12
  231.137 2.7 68
  237.1256 1.2 30
  237.1596 0.4 10
  241.1571 0.8 20
  246.1401 0.6 15
  249.1265 0.5 12
  251.1804 0.7 17
  253.1562 1 25
  255.137 0.5 12
  261.1644 1.1 28
  269.189 1.1 28
  271.1708 0.8 20
  279.1754 1.1 28
  292.1035 0.5 12
  297.185 2.7 68
  301.0927 0.4 10
  305.1117 0.7 17
  306.1215 0.7 17
  315.1962 1.6 40
  319.1079 0.8 20
  332.1068 0.9 22
  344.1084 1 25
  345.0848 0.8 20
  346.0938 3.9 99
  347.1026 13.2 337
  348.108 4 102
  349.1129 0.9 22
  357.2089 1.1 28
  358.1078 0.8 20
  359.1123 1 25
  360.0983 2.5 63
  361.0536 0.4 10
  361.1065 9.8 250
  362.1135 39.1 999
  363.1202 3.4 86
  364.1264 0.9 22
  372.098 0.6 15
  373.1115 1 25
  388.0929 1.8 45
  390.1208 1 25
  398.1097 0.5 12
  399.1245 0.5 12
  400.1267 0.7 17
  405.1319 0.5 12
  406.1409 1 25
  412.1275 1 25
  413.142 0.5 12
  414.1463 0.5 12
  425.1337 0.7 17
  426.1446 1.1 28
  427.1533 0.4 10
  432.1217 0.6 15
  436.1352 1.1 28
  436.1661 0.4 10
  437.1354 0.6 15
  438.1418 0.8 20
  439.1512 1.4 35
  440.1602 0.4 10
  441.143 0.4 10
  446.1492 0.4 10
  448.1666 1.4 35
  449.1494 0.8 20
  450.147 1.9 48
  452.1591 1.5 38
  454.1345 0.9 22
  456.1535 1.3 33
  464.1609 1 25
  464.2025 0.6 15
  465.1669 5.3 135
  466.1772 8.8 224
  467.183 4.3 109
  468.1915 2.1 53
  476.1601 0.7 17
  478.1757 1.2 30
  479.1851 0.7 17
  480.1871 0.7 17
  482.1719 1.4 35
  483.1814 0.4 10
  484.1831 1.7 43
  490.1919 0.5 12
  494.1699 5.2 132
  495.18 3.8 97
  496.1858 4.4 112
  504.1883 0.8 20
  506.2072 1.5 38
  507.2075 0.5 12
  509.1958 1.1 28
  510.2019 0.9 22
  512.1806 1.7 43
  518.2062 0.7 17
  524.2174 1.4 35
  534.2026 0.8 20
  538.1962 1.9 48
  552.2154 0.8 20
  553.2225 1.3 33
  554.2315 0.5 12
  571.2508 0.5 12
  604.2759 0.5 12
  622.2935 0.7 17
  623.3007 1 25
  640.2805 1 25
  650.2831 0.6 15
  650.3225 0.8 20
  658.2917 4.8 122
  676.3017 9 229
  677.3008 0.6 15
  682.317 1.3 33
  690.3213 1.6 40
  694.3098 2.3 58
  700.3104 0.6 15
  708.3271 4.1 104
  709.3395 0.6 15
  710.3128 0.4 10
  718.3126 6.3 160
  726.3405 0.5 12
  736.326 13.4 342
  737.3307 1.2 30
  750.3431 0.5 12
  754.3324 1.9 48
  768.3496 2.3 58
//
