ACCESSION: MSBNK-Nihon_Univ-NU000459
RECORD_TITLE: 6b-Hydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V
DATE: 2016.01.19 (Created 2015.02.04)
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

CH$NAME: 6b-Hydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₃
CH$EXACT_MASS: 376.29775
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CCCC4)C)O)C
CH$IUPAC: InChI=1S/C24H40O3/c1-15(7-10-22(26)27)17-8-9-18-16-14-21(25)20-6-4-5-12-23(20,2)19(16)11-13-24(17,18)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446893
CH$LINK: INCHIKEY AOZMFMMOEOBOTA-YVHYCUFNSA-N
CH$LINK: LIPIDBANK BBA0008

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 -120 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-004i-7229300000-93a053736d2779651f2b
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
  59.91407 1.5929 16
  60.9274 1.7021 17
  61.93539 34.0733 340
  63.91109 12.3083 123
  64.91818 4.8974 49
  65.90956 0.522 5
  68.94869 5.8598 59
  72.96256 1.0779 11
  78.87681 21.3399 213
  79.48982 0.1811 2
  79.91648 5.0674 51
  80.87596 18.3815 184
  83.01019 0.7628 8
  84.98889 8.5833 86
  93.00107 2.0457 20
  95.91901 2.0644 21
  96.92849 3.1668 32
  98.97468 1.9248 19
  99.97012 1.0463 10
  108.97237 0.3393 3
  112.96136 11.9141 119
  115.97398 1.4127 14
  117.0307 0.7981 8
  118.97065 1.1903 12
  126.88654 1.6001 16
  128.99837 1.5351 15
  130.95422 0.6121 6
  139.02126 0.7475 7
  140.9874 1.4635 15
  142.98047 0.3998 4
  146.95433 0.2065 2
  148.03642 0.4029 4
  150.95757 0.5123 5
  154.96254 1.0858 11
  166.98581 3.5928 36
  168.98207 0.811 8
  171.05107 0.4795 5
  173.00031 1.7254 17
  180.97548 0.4896 5
  181.96105 1.3591 14
  183.00822 1.5817 16
  186.99569 0.5052 5
  190.10512 0.2768 3
  193.03753 0.8255 8
  197.95883 1.8136 18
  199.01473 0.7704 8
  205.15004 1.1084 11
  210.98049 1.9861 20
  212.07171 1.3102 13
  213.07093 0.2824 3
  219.17062 0.5438 5
  223.01002 0.424 4
  225.06712 0.6927 7
  227.19777 1.2497 12
  233.03042 0.5064 5
  235.03009 1.6276 16
  237.0381 0.4142 4
  247.051 4.0931 41
  248.05514 0.4276 4
  248.95971 10.3286 103
  249.9666 1.0646 11
  251.0308 0.381 4
  253.21701 0.3668 4
  255.23215 2.4147 24
  264.99646 0.5085 5
  269.24296 0.5052 5
  281.24293 1.5435 15
  283.26469 0.9187 9
  297.28262 0.5983 6
  298.9623 0.362 4
  301.05904 0.9681 10
  302.97139 0.3967 4
  305.05576 0.3318 3
  309.24533 0.4955 5
  311.16836 0.4163 4
  315.03712 0.5753 6
  325.18769 0.9057 9
  337.29139 0.4121 4
  339.20368 0.8953 9
  341.2386 0.1444 1
  343.05165 0.6869 7
  345.05562 0.4651 5
  353.22229 0.3805 4
  355.07377 0.7043 7
  357.27943 0.4299 4
  373.27732 1.7258 17
  374.2853 0.2622 3
  375.2874 100 999
  376.29329 29.7573 297
  377.29892 3.9524 39
  378.30686 0.4427 4
  379.34392 0.2814 3
  380.98319 0.7715 8
  385.0336 0.2972 3
  387.12576 0.2691 3
  391.28727 0.9938 10
  395.26233 1.5413 15
  397.0576 0.6891 7
  407.31603 6.5092 65
  408.32122 1.7038 17
  409.07679 0.9579 10
  415.25705 0.4427 4
  417.28095 1.4609 15
  423.30923 0.2168 2
  427.28355 8.9115 89
  428.28842 2.7188 27
  429.3011 1.3902 14
  430.96907 0.5651 6
  433.25685 0.2007 2
  437.24816 1.282 13
  438.25179 0.42 4
  439.26686 0.7663 8
  443.25921 0.7271 7
  449.27239 3.5035 35
  450.30086 1.6299 16
  451.29002 3.3185 33
  452.29125 0.6588 7
  453.2894 0.7452 7
  454.09482 0.3134 3
  459.30597 1.3525 14
  460.30897 0.4854 5
  461.29781 0.1662 2
  463.08502 0.7161 7
  471.2965 0.757 8
  477.06147 0.4057 4
  479.05682 0.1823 2
  481.0066 0.5612 6
  483.31118 2.0113 20
  484.31479 0.5882 6
  485.28799 1.5832 16
  486.29415 0.5382 5
  487.28528 0.3172 3
  489.29882 0.1959 2
  491.06914 0.5097 5
  493.05498 0.5685 6
  497.05092 0.1804 2
  499.16711 0.9894 10
  500.17864 0.3781 4
  501.20701 0.1322 1
  503.07594 0.4008 4
  505.08028 2.2659 23
  507.07589 0.2304 2
  511.27795 0.5025 5
  517.0971 0.6792 7
  519.05857 0.5681 6
  523.30356 0.1927 2
  527.20186 0.2529 3
  530.30526 1.4465 14
  531.30095 0.5696 6
  532.00008 0.1292 1
  533.26226 0.4999 5
  535.5259 0.4749 5
  537.32132 1.8646 19
  538.33264 0.4388 4
  559.08557 0.7138 7
  613.31512 1.5763 16
  615.07997 0.5297 5
  625.12284 0.5646 6
  627.08035 0.3829 4
  630.99114 0.6867 7
  639.07709 0.2464 2
  653.08264 0.2233 2
  655.09135 0.2592 3
  657.06904 0.0695 1
  667.32163 0.8048 8
  669.11093 0.213 2
  677.54938 0.199 2
  681.04567 0.4578 5
  685.07937 0.3776 4
  693.10127 0.1807 2
  699.06498 0.2344 2
  707.12127 0.2169 2
  709.09343 0.7968 8
  751.07694 0.3183 3
  753.10103 0.2673 3
  755.05811 0.3795 4
  757.12891 0.2234 2
  761.29207 0.5397 5
  762.25316 0.2172 2
  763.31081 0.2608 3
  765.19403 0.687 7
  773.58552 0.9733 10
  777.11466 0.2534 3
  781.01489 0.6171 6
  797.10638 0.1379 1
  803.32218 0.2941 3
  891.28322 0.3482 3
//