ACCESSION: MSBNK-Nihon_Univ-NU000194
RECORD_TITLE: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -120 V
DATE: 2016.01.19 (Created 2013.01.28)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY-NC-SA
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.

CH$NAME: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid
CH$NAME: Cholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: [C@@]([C@]3(C)4)([H])(C[C@H](O)CC4)C[C@H]([C@]([C@]3([H])2)([C@]([C@]1(C)[C@@H](O)C2)([H])CC[C@]1([H])[C@H](C)CCC(O)=O)[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
CH$LINK: CAS 81-25-4
CH$LINK: KEGG C00695
CH$LINK: LIPIDBANK BBA0084
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-OELDTZBJSA-N
CH$LINK: COMPTOX DTXSID6040660

AC$INSTRUMENT: JMS-T100LP, JEOL Ltd.
AC$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: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_GUIDE_PEAK_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: LENS_VOLTAGE -10 V
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: NEBULIZING_GAS N2
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 407.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4j-9200500000-89603f2eee9caddc8179
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  41.00 5067 9
  42.00 16756 29
  43.00 14075 24
  45.00 75762 129
  45.99 264820 452
  57.98 30580 52
  59.01 2430 4
  59.97 71688 122
  60.97 10545 18
  61.99 357073 609
  62.99 3475 6
  63.96 21698 37
  64.97 6421 11
  65.04 2717 5
  68.99 17029 29
  75.96 13718 23
  76.97 67738 115
  77.97 7761 13
  78.96 41335 70
  79.96 218793 373
  80.97 12625 22
  81.95 12256 21
  84.99 3683 6
  88.98 1634 3
  89.02 7668 13
  90.98 4262 7
  92.93 28647 49
  94.92 13158 22
  95.05 9764 17
  95.95 46818 80
  96.96 142729 243
  97.95 3998 7
  98.96 11686 20
  102.96 24195 41
  104.95 5549 9
  105.01 2887 5
  109.00 75693 129
  110.00 5506 9
  110.99 48121 82
  111.99 2547 4
  112.99 29176 50
  114.94 5316 9
  118.94 13651 23
  119.95 7017 12
  121.94 2164 4
  123.01 10058 17
  123.90 7756 13
  125.90 6066 10
  129.97 3847 7
  130.95 4627 8
  132.87 11573 20
  134.87 12207 21
  136.86 3953 7
  136.94 3888 7
  138.93 4959 8
  141.02 17125 29
  143.02 7749 13
  145.89 2569 4
  146.98 11891 20
  148.98 3353 6
  150.97 11487 20
  152.97 3795 6
  154.95 3163 5
  155.03 2909 5
  157.01 3723 6
  160.94 4444 8
  163.00 2467 4
  168.96 29560 50
  169.97 3970 7
  170.96 10129 17
  172.96 6247 11
  176.93 4039 7
  178.98 5732 10
  183.00 9746 17
  190.95 3132 5
  200.99 10021 17
  205.16 6327 11
  207.18 2763 5
  208.96 4697 8
  219.17 2914 5
  228.93 3358 6
  230.94 3824 7
  233.18 4614 8
  248.97 3167 5
  249.19 2727 5
  250.15 3313 6
  251.20 5303 9
  255.23 7264 12
  260.88 6736 11
  265.15 2979 5
  272.91 3434 6
  283.26 19456 33
  284.27 4064 7
  289.22 14177 24
  290.22 3107 5
  325.26 10238 17
  327.27 4787 8
  341.25 6594 11
  343.27 39818 68
  344.27 9986 17
  345.28 13395 23
  346.28 3363 6
  353.25 6146 10
  359.30 4318 7
  371.26 3547 6
  375.25 9807 17
  376.30 2584 4
  377.31 29820 51
  378.31 7799 13
  389.27 8980 15
  391.29 3522 6
  405.27 4895 8
  407.28 585946 999
  407.72 2781 5
  408.29 168169 287
  409.28 32892 56
  410.28 4206 7
  411.25 14914 25
  412.26 4293 7
  429.26 31267 53
  430.27 8557 15
  439.31 7247 12
  443.28 11559 20
  444.29 3330 6
  449.26 3162 5
  450.32 3896 7
  465.24 20069 34
  466.25 5525 9
  467.24 8054 14
  471.26 5641 10
  475.27 14570 25
  476.27 4485 8
  489.26 4827 8
  507.24 4458 8
  543.24 3791 6
  549.22 14137 24
  550.22 4229 7
  571.20 4940 8
  837.55 14386 25
  838.55 8120 14
//