ACCESSION: MSBNK-Nihon_Univ-NU000193
RECORD_TITLE: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -90 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$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$SPLASH: splash10-0bta-9310400000-6cea8268d85b6399046e
PK$NUM_PEAK: 188
PK$PEAK: m/z int. rel.int.
  40.02 3089 3
  41.00 9142 9
  42.00 15935 15
  43.00 31810 31
  45.00 322489 312
  45.99 177038 171
  46.08 1582 2
  47.00 2373 2
  57.98 29055 28
  59.01 12496 12
  59.97 17694 17
  60.98 25132 24
  61.99 1032355 999
  62.14 2201 2
  62.21 4166 4
  62.51 2933 3
  62.54 4220 4
  62.99 8406 8
  63.96 18313 18
  64.97 12907 12
  69.00 117066 113
  75.00 4459 4
  75.96 3382 3
  76.97 130483 126
  77.10 2848 3
  77.97 8073 8
  78.97 67108 65
  79.96 103363 100
  80.92 12135 12
  81.95 5351 5
  83.05 2413 2
  84.99 34576 33
  88.98 1841 2
  89.02 8961 9
  90.98 8803 9
  92.05 3638 4
  92.93 14656 14
  93.03 28218 27
  94.92 20610 20
  95.95 36500 35
  96.96 409185 396
  97.15 1930 2
  97.96 6820 7
  98.96 30203 29
  100.97 4175 4
  102.97 19130 19
  104.95 2342 2
  105.02 2542 2
  107.02 7122 7
  109.00 142545 138
  110.00 9376 9
  110.99 88971 86
  111.99 5643 5
  112.99 20515 20
  114.94 7633 7
  116.92 8374 8
  118.94 25051 24
  119.95 5132 5
  123.01 18217 18
  123.90 48393 47
  125.90 36664 35
  127.01 3299 3
  127.90 6829 7
  130.94 11953 12
  132.87 75326 73
  134.87 75871 73
  136.04 4209 4
  136.86 27673 27
  138.86 2588 3
  138.94 4008 4
  139.90 2991 3
  141.02 32664 32
  141.90 2469 2
  142.02 2948 3
  143.02 11619 11
  146.10 3014 3
  146.98 17232 17
  148.11 4045 4
  148.91 2903 3
  148.98 4099 4
  150.97 18974 18
  152.97 5472 5
  154.95 21243 21
  155.88 2446 2
  156.02 4398 4
  156.95 9816 9
  157.12 3100 3
  157.87 2246 2
  158.95 3820 4
  159.89 2804 3
  160.94 8104 8
  162.90 4032 4
  163.01 4914 5
  166.99 4138 4
  168.97 36445 35
  169.97 4423 4
  170.96 12645 12
  172.96 6902 7
  174.96 4007 4
  176.93 9240 9
  178.95 9043 9
  180.99 3761 4
  182.99 11646 11
  185.00 3045 3
  186.98 8348 8
  199.17 2200 2
  200.99 11880 11
  205.16 11422 11
  208.95 8300 8
  210.95 4852 5
  212.08 32031 31
  212.84 4538 4
  213.08 4152 4
  214.84 3229 3
  214.92 8307 8
  216.91 4359 4
  219.18 7710 7
  221.80 2906 3
  223.80 4088 4
  227.20 7969 8
  230.99 4401 4
  232.93 4514 4
  233.16 3665 4
  234.93 3394 3
  241.22 6446 6
  242.19 5332 5
  248.97 3935 4
  250.15 6023 6
  250.94 2659 3
  253.22 6033 6
  255.24 43735 42
  256.24 8134 8
  257.18 3565 3
  260.88 12279 12
  265.15 11575 11
  268.96 4019 4
  269.25 5302 5
  272.92 4012 4
  280.99 3069 3
  281.25 7947 8
  283.27 48817 47
  284.27 10218 10
  293.19 5327 5
  309.18 6220 6
  311.18 5499 5
  318.87 3936 4
  325.19 5179 5
  330.99 6703 6
  336.33 6471 6
  339.21 3309 3
  377.31 4928 5
  380.98 7552 7
  391.29 4320 4
  405.27 3518 3
  407.29 958357 927
  408.29 269625 261
  409.29 44518 43
  410.30 5031 5
  429.27 38907 38
  430.27 10307 10
  430.98 6160 6
  439.31 12007 12
  440.32 3283 3
  443.28 3141 3
  449.27 4233 4
  465.24 23989 23
  466.25 6645 6
  467.25 9542 9
  471.26 6153 6
  475.28 16754 16
  476.28 4786 5
  480.98 4878 5
  487.23 4171 4
  489.29 7984 8
  497.26 3987 4
  507.24 8406 8
  527.24 8435 8
  529.23 3897 4
  530.98 4071 4
  549.22 16284 16
  550.22 5065 5
  571.21 4344 4
  580.98 3708 4
  630.97 2749 3
  815.58 16424 16
  816.58 9241 9
  837.57 13743 13
  838.57 7899 8
//