ACCESSION: MSBNK-Nihon_Univ-NU000191
RECORD_TITLE: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$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$SPLASH: splash10-01ot-9410000000-d64429cf1fdf18d9e442
PK$NUM_PEAK: 232
PK$PEAK: m/z int. rel.int.
  45.00 2394941 999
  45.17 28834 12
  45.41 36170 15
  45.78 9149 4
  45.99 96436 40
  47.00 12934 5
  51.02 51510 21
  57.97 3931 2
  59.01 469941 196
  60.02 9872 4
  60.99 190370 79
  61.99 410341 171
  62.99 3556 1
  63.04 4126 2
  63.99 2729 1
  68.99 204153 85
  70.00 2240 1
  73.03 17492 7
  75.01 362303 151
  76.01 9898 4
  76.96 3820 2
  77.02 5218 2
  80.97 3721 2
  84.99 136150 57
  86.99 26875 11
  89.02 130974 55
  90.03 3862 2
  91.00 24838 10
  93.03 13204 6
  94.98 38891 16
  96.96 228285 95
  97.97 4099 2
  99.00 35873 15
  101.06 10684 4
  102.96 29251 12
  104.95 5308 2
  105.02 2713 1
  107.03 3241 1
  109.00 29436 12
  110.00 2135 1
  110.99 28749 12
  112.98 1337274 558
  113.19 3551 1
  113.26 4113 2
  113.64 14720 6
  113.99 27204 11
  114.99 18038 8
  117.02 16281 7
  118.94 26062 11
  121.03 11232 5
  123.01 8650 4
  123.90 11036 5
  125.90 7751 3
  127.00 18244 8
  128.03 3139 1
  128.99 12527 5
  129.98 4960 2
  130.96 24752 10
  132.87 55689 23
  134.86 45647 19
  136.86 16351 7
  137.03 6101 3
  138.97 8008 3
  139.90 3107 1
  140.99 63127 26
  141.99 4602 2
  142.99 22478 9
  144.99 24135 10
  146.91 1256 1
  146.98 5092 2
  148.96 4850 2
  150.97 18946 8
  152.98 4601 2
  155.00 24716 10
  155.87 9078 4
  156.01 4369 2
  157.01 8612 4
  157.12 14102 6
  157.87 7158 3
  158.98 11639 5
  159.88 3223 1
  160.93 7319 3
  161.06 4519 2
  162.90 2616 1
  162.98 24033 10
  164.96 15208 6
  166.99 9681 4
  169.01 12599 5
  170.97 10319 4
  171.14 6989 3
  172.97 12776 5
  174.97 11062 5
  176.91 6744 3
  177.09 2500 1
  178.90 2053 1
  178.98 90938 38
  179.98 4485 2
  180.98 21909 9
  183.01 7858 3
  185.01 11531 5
  186.94 10778 4
  188.97 6247 3
  194.99 22508 9
  196.98 6164 3
  199.17 4348 2
  200.97 4422 2
  203.00 3890 2
  205.16 5929 2
  206.96 3552 1
  208.98 9357 4
  210.98 12276 5
  212.08 64390 27
  213.08 12375 5
  214.08 4735 2
  214.93 15716 7
  216.94 5625 2
  218.97 6565 3
  219.18 4462 2
  220.97 4320 2
  221.80 14375 6
  222.98 6845 3
  223.80 20553 9
  224.99 5303 2
  225.80 11108 5
  226.98 38476 16
  227.79 3392 1
  227.98 3431 1
  228.97 17933 7
  230.83 2449 1
  230.98 8639 4
  231.11 3313 1
  232.96 4956 2
  233.16 4124 2
  234.98 5118 2
  236.97 7670 3
  238.94 4178 2
  240.98 8354 3
  241.22 5788 2
  242.18 8261 3
  242.95 4037 2
  244.81 2891 1
  244.99 22454 9
  246.80 4233 2
  246.97 5708 2
  248.06 4012 2
  248.96 21481 9
  250.15 4995 2
  251.16 2813 1
  252.99 3298 1
  253.22 5029 2
  254.95 6888 3
  255.23 29992 13
  256.24 5440 2
  258.08 6603 3
  262.98 6067 3
  265.15 7893 3
  269.25 4807 2
  274.97 5042 2
  276.97 6373 3
  278.98 4555 2
  280.98 7512 3
  281.14 3303 1
  281.25 6075 3
  282.95 4867 2
  283.27 24235 10
  284.27 5016 2
  292.97 13055 5
  293.18 3792 2
  294.19 4366 2
  294.98 18596 8
  296.06 4567 2
  296.95 4876 2
  300.07 6422 3
  301.24 4890 2
  302.99 3196 1
  304.22 3433 1
  308.98 5495 2
  309.17 4510 2
  311.17 3472 1
  312.74 3028 1
  314.73 2086 1
  314.95 8833 4
  325.19 3461 1
  329.28 4252 2
  330.98 4465 2
  344.98 12517 5
  358.97 4093 2
  360.96 2707 1
  362.96 4762 2
  366.06 4271 2
  372.31 10938 5
  373.31 3467 1
  374.30 3785 2
  374.97 3475 1
  380.97 3379 1
  382.34 4743 2
  394.98 11078 5
  399.32 4509 2
  407.28 202164 84
  408.29 57724 24
  409.29 10276 4
  427.29 4196 2
  439.31 6270 3
  443.26 11150 5
  444.27 3272 1
  444.97 7954 3
  445.25 3758 2
  449.27 5536 2
  450.30 3000 1
  453.29 39624 17
  454.29 12216 5
  455.30 3277 1
  465.24 5016 2
  467.30 8187 3
  475.27 17470 7
  476.27 5328 2
  491.26 5465 2
  494.97 5637 2
  503.27 25915 11
  504.27 7522 3
  505.28 6881 3
  517.27 3785 2
  521.28 3974 2
  527.24 5302 2
  543.26 4604 2
  544.96 4452 2
  549.22 4164 2
  594.96 3036 1
  644.97 2395 1
  815.57 7808 3
  816.56 3954 2
  837.55 3402 1
//