ACCESSION: MSBNK-Nihon_Univ-NU000195
RECORD_TITLE: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -150 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$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$SPLASH: splash10-0a4j-9211300000-cb20cba7b03ae224bd45
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  41.00 4033 23
  42.00 11321 66
  43.00 21502 125
  45.00 7856 46
  45.99 172064 999
  57.04 6087 35
  57.98 15075 88
  59.97 99104 575
  60.97 7166 42
  61.99 99382 577
  63.96 11686 68
  69.03 31095 181
  71.05 2826 16
  75.96 18383 107
  76.97 34605 201
  77.97 6697 39
  78.97 24134 140
  79.96 133119 773
  80.92 4532 26
  81.95 7112 41
  83.05 3196 19
  88.98 2354 14
  89.02 9596 56
  90.98 2664 15
  92.93 31859 185
  94.92 21178 123
  95.05 51850 301
  95.95 29981 174
  96.96 37047 215
  98.96 1851 11
  102.96 17920 104
  104.95 5798 34
  109.00 42636 248
  110.00 2418 14
  110.99 23778 138
  112.99 26366 153
  118.94 5944 35
  119.95 12551 73
  121.95 4771 28
  123.01 3656 21
  123.08 7621 44
  129.98 3153 18
  132.87 5055 29
  132.97 2982 17
  134.87 5245 30
  136.86 1937 11
  137.94 3470 20
  138.94 3010 17
  141.02 8472 49
  143.02 4959 29
  146.98 18128 105
  148.98 3442 20
  150.97 6863 40
  160.94 2380 14
  168.97 15014 87
  170.96 6907 40
  172.97 4812 28
  174.00 3331 19
  178.98 4433 26
  183.01 9394 55
  190.95 2500 15
  193.16 3587 21
  195.18 6334 37
  197.97 3518 20
  200.99 5439 32
  205.16 8095 47
  207.18 7321 43
  208.97 3398 20
  215.15 5486 32
  217.16 4662 27
  228.94 5519 32
  230.93 3788 22
  231.18 5514 32
  233.19 8952 52
  249.19 5125 30
  251.21 5982 35
  260.88 5087 30
  271.21 4813 28
  282.95 4396 26
  283.24 7952 46
  287.21 5286 31
  289.22 30320 176
  290.23 7483 43
  309.23 3786 22
  315.26 3941 23
  323.24 4065 24
  325.26 15952 93
  326.26 4183 24
  327.27 5844 34
  341.26 12558 73
  342.26 3054 18
  343.27 41746 242
  344.27 10738 62
  345.29 7458 43
  353.25 6484 38
  359.30 3314 19
  371.27 3839 22
  372.30 4517 26
  375.30 8279 48
  377.31 13672 79
  378.31 3774 22
  389.28 6448 37
  399.33 4196 24
  405.27 4212 24
  407.29 154467 897
  408.29 44661 259
  409.26 26143 152
  410.25 6102 35
  411.26 13982 81
  412.27 4311 25
  427.25 4316 25
  429.27 13903 81
  430.27 3835 22
  443.28 12142 70
  444.29 3381 20
  450.32 6312 37
  461.28 3581 21
  465.25 19648 114
  466.26 5766 33
  467.25 6120 36
  471.26 3129 18
  475.27 4879 28
  489.24 3312 19
  507.25 3239 19
  549.22 7495 44
  571.21 3127 18
  837.56 17605 102
  838.57 9790 57
  859.55 4376 25
//