ACCESSION: MSBNK-Nihon_Univ-NU000192
RECORD_TITLE: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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$LINK: COMPTOX DTXSID6040660
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-OELDTZBJSA-N
CH$LINK: KEGG C00695
CH$LINK: LIPIDBANK BBA0084
CH$LINK: PUBCHEM CID:221493

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$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$SPLASH: splash10-07bb-9210200000-91758926bda67bc42491
PK$NUM_PEAK: 237
PK$PEAK: m/z int. rel.int.
  40.02 11835 9
  41.00 5576 4
  42.00 8221 6
  43.01 36134 27
  45.00 1334736 999
  45.16 3147 2
  45.19 2028 2
  45.42 13180 10
  45.99 109703 82
  47.00 7880 6
  51.02 7450 6
  57.98 9540 7
  59.01 234134 175
  60.02 5295 4
  60.99 122749 92
  61.99 1031768 772
  62.14 2081 2
  62.19 952 1
  62.21 1275 1
  62.54 4290 3
  62.99 6697 5
  63.05 3581 3
  63.99 7070 5
  64.97 3445 3
  69.00 995622 745
  69.15 2087 2
  70.00 12855 10
  71.01 4211 3
  73.02 14378 11
  75.01 10669 8
  76.97 66812 50
  77.97 3130 2
  78.97 31785 24
  79.96 5822 4
  80.92 3444 3
  80.98 3994 3
  83.05 4603 3
  84.99 212676 159
  85.99 3194 2
  87.04 8563 6
  89.02 66219 50
  90.03 2567 2
  90.98 10973 8
  92.93 9282 7
  93.03 29190 22
  94.98 66610 50
  95.97 8026 6
  96.96 499906 374
  97.15 2504 2
  97.97 8817 7
  98.96 41882 31
  100.98 7821 6
  101.06 5053 4
  102.97 19995 15
  104.95 2963 2
  105.02 2975 2
  107.02 7281 5
  109.00 97699 73
  110.00 6835 5
  110.99 70015 52
  111.99 4228 3
  112.99 137451 103
  113.99 3695 3
  115.08 10692 8
  116.90 3418 3
  117.03 4300 3
  118.94 42616 32
  119.95 3927 3
  121.03 7124 5
  123.01 22262 17
  123.90 33956 25
  125.90 25258 19
  127.01 8517 6
  127.90 5314 4
  128.04 3741 3
  129.01 12071 9
  130.99 27843 21
  132.87 152627 114
  134.87 163510 122
  136.86 58696 44
  138.86 6164 5
  138.96 6174 5
  139.90 10031 8
  141.02 16880 13
  141.90 7445 6
  143.11 18183 14
  143.90 2604 2
  145.05 8992 7
  146.98 12662 9
  148.11 2353 2
  148.91 1840 1
  148.99 5201 4
  150.97 29090 22
  152.97 6310 5
  154.96 36334 27
  155.88 15950 12
  156.94 13740 10
  157.13 18932 14
  157.87 13173 10
  158.97 4838 4
  159.89 5529 4
  160.93 8988 7
  161.07 5786 4
  161.90 3371 3
  162.90 11207 8
  164.90 1927 1
  164.96 6938 5
  167.02 6061 5
  168.98 14923 11
  170.97 7987 6
  171.14 9398 7
  172.96 16174 12
  174.96 12721 10
  176.92 8217 6
  177.09 2968 2
  178.97 15205 11
  180.99 14067 11
  183.00 8081 6
  185.00 3150 2
  185.12 6999 5
  186.98 15212 11
  188.98 6348 5
  192.98 5495 4
  194.99 5904 4
  196.94 7629 6
  199.17 7487 6
  200.98 7025 5
  201.11 2774 2
  202.99 3830 3
  204.99 3230 2
  205.16 11479 9
  208.96 6890 5
  210.91 6090 5
  212.08 102160 76
  212.89 7548 6
  213.08 17314 13
  214.08 6478 5
  214.84 2734 2
  214.94 11024 8
  216.95 4693 4
  218.99 4804 4
  219.18 7194 5
  220.97 3778 3
  221.80 24596 18
  223.80 38908 29
  225.80 21266 16
  226.19 3621 3
  227.20 14829 11
  227.80 5761 4
  228.21 3273 2
  228.84 3915 3
  228.97 4843 4
  230.83 5544 4
  230.99 16613 12
  232.83 1954 1
  232.93 6730 5
  233.16 4098 3
  234.93 5460 4
  236.92 9624 7
  238.92 4010 3
  240.97 4047 3
  241.22 9477 7
  242.18 12964 10
  243.18 3022 2
  244.81 4250 3
  246.81 4371 3
  248.97 6078 5
  250.15 5726 4
  250.94 3561 3
  253.22 8656 6
  254.95 5164 4
  255.24 57033 43
  256.24 10526 8
  260.88 10127 8
  265.16 13497 10
  268.97 3793 3
  269.25 7386 6
  274.91 3710 3
  280.99 25533 19
  283.27 49987 37
  284.27 10418 8
  292.92 5645 4
  293.18 5435 4
  294.97 4452 3
  308.99 3262 2
  309.18 6989 5
  310.74 2546 2
  311.18 4931 4
  312.74 5314 4
  314.74 3915 3
  314.90 5126 4
  325.19 3981 3
  330.99 14300 11
  336.34 5941 4
  380.98 13526 10
  391.29 3403 3
  407.29 728310 545
  408.29 204537 153
  409.29 32485 24
  410.30 3741 3
  429.27 20699 15
  430.27 4595 3
  430.98 9151 7
  439.31 10686 8
  440.32 2953 2
  443.26 23666 18
  444.27 6128 5
  445.26 9069 7
  449.28 9987 7
  450.29 3242 2
  453.30 3303 2
  465.24 13949 10
  466.25 3538 3
  467.25 5716 4
  471.26 3658 3
  475.27 16981 13
  476.28 5032 4
  480.98 7069 5
  489.29 5672 4
  497.27 3882 3
  503.28 15171 11
  504.28 4368 3
  505.28 3314 2
  507.24 4994 4
  527.25 10550 8
  528.25 3266 2
  530.98 5802 4
  543.27 3726 3
  549.22 14036 11
  550.23 4355 3
  580.98 3960 3
  630.97 2697 2
  815.58 28499 21
  816.58 16147 12
  817.59 5089 4
  837.57 9408 7
  838.57 5155 4
//