ACCESSION: MSBNK-Nihon_Univ-NU000500
RECORD_TITLE: 3a,6b,7b-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -150 V; Negative; In-suorce decay
DATE: 2016.01.12
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
COPYRIGHT: Copyright (C) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.
COMMENT: [Mass_spectrometry] Sampling interval 1 Hz
COMMENT: In-suorce decay

CH$NAME: 3a,6b,7b-Trihydroxy-5b-cholan-24-oic acid
CH$NAME: beta-Muricholic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446941
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-CRKPLTDNSA-N
CH$LINK: LIPIDBANK BBA0067
CH$LINK: PUBCHEM CID:5283853

AC$INSTRUMENT: JMS-T100LP, JEOL
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 250 C
AC$MASS_SPECTROMETRY: ION_GUIDE_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1000
AC$MASS_SPECTROMETRY: NEBULIZER N2
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMP 80 C
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a71-5333910050-5299c5ab5a5ca898874c
PK$NUM_PEAK: 241
PK$PEAK: m/z int. rel.int.
  59.02874 0.5 5
  61.003 1.8 18
  62.00277 6.0 60
  62.9777 34.9 349
  63.48194 0.5 5
  63.97775 1.2 12
  67.10657 0.2 2
  69.00759 11.2 112
  72.25027 0.5 5
  72.69869 0.2 2
  73.01762 1.0 10
  78.96705 66.8 667
  79.51716 0.7 7
  79.96669 2.8 28
  80.92513 6.7 67
  85.03544 2.9 29
  89.02926 2.9 29
  91.23172 0.4 4
  92.9355 0.4 4
  96.96495 1.5 15
  99.01225 0.7 7
  112.98834 23.7 237
  115.99906 2.0 20
  117.05584 0.7 7
  119.05288 1.1 11
  119.69363 0.4 4
  125.00404 1.5 15
  126.90786 13.6 136
  128.02875 0.3 3
  128.56756 0.3 3
  129.01871 2.5 25
  130.00324 0.3 3
  132.96513 0.6 6
  134.98986 0.5 5
  143.03501 2.1 21
  144.02229 0.7 7
  145.89804 0.3 3
  146.98029 0.4 4
  153.03259 5.0 50
  154.97362 8.5 85
  155.98584 0.6 6
  157.01933 0.4 4
  166.99494 10.6 106
  168.96982 0.3 3
  173.01002 1.4 14
  183.01622 3.7 37
  186.05869 0.3 3
  187.00813 3.3 33
  195.01201 0.6 6
  197.96631 2.2 22
  199.02047 2.0 20
  204.97582 0.7 7
  210.9909 1.8 18
  215.08527 0.5 5
  225.00314 1.0 10
  227.01088 1.1 11
  235.17388 0.8 8
  248.95938 76.5 764
  249.96961 4.7 47
  250.98297 0.9 9
  252.1138 0.3 3
  252.71026 0.3 3
  262.88664 0.4 4
  265.02971 0.9 9
  277.31071 0.2 2
  278.20678 0.3 3
  281.23486 0.6 6
  284.25092 0.5 5
  289.01219 0.7 7
  297.2403 0.4 4
  299.21772 0.4 4
  302.97732 0.7 7
  310.29494 0.4 4
  325.21645 1.0 10
  327.24806 0.8 8
  331.23856 1.5 15
  340.22602 0.8 8
  341.25273 3.7 37
  342.2607 1.0 10
  343.25253 0.7 7
  346.97703 0.6 6
  351.21956 0.7 7
  353.24139 0.9 9
  355.23249 1.3 13
  357.25038 9.9 99
  358.26149 3.0 30
  359.26434 1.0 10
  361.15541 0.4 4
  369.24375 1.8 18
  371.27007 4.9 49
  372.27054 1.7 17
  373.25865 0.9 9
  375.24211 1.5 15
  377.21515 5.2 52
  378.22545 1.2 12
  379.23738 4.7 47
  380.24191 1.2 12
  381.2515 3.8 38
  382.2597 0.9 9
  383.26271 0.5 5
  384.94393 8.0 80
  385.94972 0.4 4
  387.26356 0.9 9
  389.27761 3.8 38
  391.23524 2.7 27
  392.24954 0.8 8
  395.24663 2.0 20
  397.24197 11.4 114
  398.25324 2.9 29
  399.25187 0.9 9
  403.27896 0.8 8
  405.2763 1.6 16
  407.2814 100.0 999
  408.28636 29.8 298
  409.27837 8.7 87
  410.27615 1.5 15
  411.26317 2.6 26
  412.26984 0.9 9
  413.27599 3.4 34
  423.26736 0.8 8
  425.2733 2.3 23
  426.25153 1.1 11
  427.25421 8.1 81
  428.26568 2.1 21
  429.27313 8.7 87
  430.27105 2.5 25
  439.3074 22.0 220
  440.32115 6.0 60
  441.2964 2.3 23
  442.29616 0.5 5
  448.23798 0.3 3
  448.53702 0.2 2
  449.24898 0.6 6
  450.30269 0.4 4
  453.34487 0.2 2
  455.17935 0.3 3
  458.26335 0.5 5
  459.27369 0.7 7
  461.29372 9.2 92
  462.30258 2.8 28
  463.29134 0.9 9
  465.25113 5.6 56
  466.25035 1.4 14
  467.25512 2.6 26
  468.24176 1.4 14
  469.24296 0.8 8
  470.26799 0.2 2
  471.26571 1.9 19
  472.26725 0.9 9
  481.26521 1.8 18
  482.27465 0.8 8
  483.2874 1.7 17
  484.26075 0.3 3
  487.22945 1.7 17
  489.278 1.0 10
  492.27183 1.6 16
  493.28551 0.7 7
  496.25078 0.3 3
  503.27606 0.5 5
  505.29698 0.9 9
  506.31527 0.6 6
  511.27012 0.7 7
  513.28798 0.6 6
  519.3052 1.6 16
  520.92522 5.8 58
  521.9358 0.4 4
  522.28165 0.6 6
  523.28907 0.6 6
  527.27649 0.7 7
  528.27511 0.9 9
  529.19275 0.5 5
  535.28382 0.6 6
  537.28326 0.5 5
  543.26428 2.6 26
  544.27352 0.8 8
  549.25771 0.7 7
  550.66342 0.5 5
  556.27794 0.5 5
  557.24055 0.3 3
  558.40845 0.2 2
  560.20638 0.3 3
  560.97137 0.8 8
  562.24386 0.5 5
  565.26212 1.2 12
  567.25601 0.2 2
  571.33405 0.5 5
  582.29721 0.3 3
  583.3164 3.8 38
  584.32077 1.3 13
  585.30646 0.3 3
  605.2932 1.5 15
  617.24459 0.4 4
  618.93915 0.6 6
  625.26529 0.4 4
  627.29781 0.2 2
  650.54287 0.3 3
  656.91072 1.2 12
  679.24084 1.0 10
  683.48072 0.4 4
  685.50908 0.8 8
  699.39266 0.6 6
  700.14462 0.4 4
  701.25101 0.6 6
  702.24991 0.4 4
  725.37132 0.2 2
  726.40992 0.2 2
  741.53713 0.5 5
  769.58359 0.4 4
  770.59749 0.3 3
  782.22605 0.5 5
  815.24866 1.2 12
  837.55616 62.2 621
  838.56141 35.3 353
  839.56317 12.0 120
  840.56918 3.4 34
  842.5442 0.4 4
  844.5972 0.2 2
  849.09038 0.4 4
  857.49606 0.6 6
  859.5464 7.8 78
  860.55036 4.0 40
  861.55834 1.6 16
  863.55233 0.4 4
  881.52935 5.3 53
  882.53674 2.9 29
  884.53145 0.3 3
  895.52841 0.8 8
  896.53113 0.4 4
  903.52102 2.6 26
  905.54022 0.6 6
  913.5645 1.1 11
  917.51483 0.5 5
  919.51193 0.7 7
  925.51353 0.9 9
  940.50545 0.7 7
  941.51427 0.8 8
  945.51972 0.4 4
  961.48277 0.5 5
  965.53018 0.2 2
  987.34827 0.4 4
  996.54336 0.4 4
//