ACCESSION: MSBNK-Nihon_Univ-NU000545
RECORD_TITLE: 3a,6a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -150 V; Negative; In-suorce decay
DATE: 2016.01.15
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
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.
COMMENT: [Mass_spectrometry] Sampling interval 1 Hz
COMMENT: In-suorce decay

CH$NAME: 3a,6a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₆
CH$EXACT_MASS: 424.28249
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)O)C
CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446985
CH$LINK: INCHIKEY COCMFMBNEAMQMA-NQTCFNIESA-N
CH$LINK: LIPIDBANK BBA0118
CH$LINK: PUBCHEM CID:5283897

AC$INSTRUMENT: JMS-T100LP, JEOL
AC$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: ION_GUIDE_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1000
AC$MASS_SPECTROMETRY: NEBULIZER N2
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMP 80 C
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-00di-1003900030-60dcc42f4d5763b48cb2
PK$NUM_PEAK: 192
PK$PEAK: m/z int. rel.int.
  57.02965 1.8 18
  57.99888 9.0 90
  58.31307 0.1 1
  58.42459 0.2 2
  59.00808 2.1 21
  61.98217 2.2 22
  62.15768 0.1 1
  69.02892 0.9 9
  79.95447 1.4 14
  80.91194 1.1 11
  82.94941 1.8 18
  85.02773 0.5 5
  96.95757 1.6 16
  98.94689 0.4 4
  109.0624 0.4 4
  111.07504 0.4 4
  119.06129 0.5 5
  139.0869 0.4 4
  175.13514 0.4 4
  183.01664 0.7 7
  193.1621 0.5 5
  199.15344 0.8 8
  201.13314 0.5 5
  203.13915 1.0 10
  205.16048 0.8 8
  207.17356 0.9 9
  209.17229 0.5 5
  217.15931 0.6 6
  219.16646 0.6 6
  221.17207 0.4 4
  231.1775 0.4 4
  233.16773 0.9 9
  235.17267 0.5 5
  239.17824 0.2 2
  245.18057 0.4 4
  247.18118 1.3 13
  249.20022 0.4 4
  255.22033 0.4 4
  257.19051 0.5 5
  265.18839 0.6 6
  269.21855 0.6 6
  273.2204 0.4 4
  275.2158 0.3 3
  279.23491 0.1 1
  283.23641 0.6 6
  285.23492 0.6 6
  286.23586 0.2 2
  287.23128 0.7 7
  289.21583 0.6 6
  293.2248 0.3 3
  295.24769 0.6 6
  297.24305 0.4 4
  299.24696 0.4 4
  301.24001 0.6 6
  303.24372 1.2 12
  304.27593 0.2 2
  305.23218 0.4 4
  307.23387 0.5 5
  309.23426 0.5 5
  311.24366 1.3 13
  312.24345 0.5 5
  313.25415 9.1 91
  314.26187 1.7 17
  315.25488 0.6 6
  319.26383 1.0 10
  320.31906 0.1 1
  321.23931 0.5 5
  323.2469 1.1 11
  324.24698 0.3 3
  325.25116 1.5 15
  327.24504 0.7 7
  329.25862 1.7 17
  329.80997 0.1 1
  330.274 0.3 3
  331.26954 1.8 18
  332.28004 0.6 6
  333.27591 0.3 3
  339.2511 0.6 6
  340.36327 0.2 2
  341.25139 4.9 49
  341.79162 0.1 1
  342.25964 1.2 12
  343.26482 2.3 23
  344.2644 0.4 4
  344.68236 0.2 2
  345.28428 6.2 62
  346.28568 1.8 18
  347.28748 0.8 8
  348.28755 0.3 3
  349.28632 0.4 4
  350.35271 0.2 2
  351.25625 0.2 2
  355.27957 0.3 3
  357.25324 1.3 13
  359.26092 7.1 71
  360.27365 1.9 19
  361.27323 2.3 23
  362.29233 0.6 6
  363.30477 0.6 6
  366.43814 0.1 1
  367.25418 0.4 4
  368.24428 0.4 4
  369.25398 0.5 5
  370.25216 0.5 5
  373.29777 0.5 5
  374.41111 0.3 3
  375.29618 0.7 7
  377.28528 1.2 12
  378.29019 0.4 4
  379.2967 4.5 45
  380.30125 1.4 14
  381.31044 0.2 2
  381.644 0.1 1
  382.43348 0.2 2
  383.29413 0.3 3
  385.23838 1.1 11
  386.26954 0.3 3
  387.26551 1.2 12
  388.28781 0.4 4
  393.32507 1.2 12
  394.32583 0.3 3
  403.25397 0.3 3
  404.28741 0.2 2
  405.27358 4.4 44
  406.2724 1.1 11
  407.29813 1.9 19
  408.29869 0.4 4
  409.30283 0.3 3
  421.26939 2.1 21
  422.28786 0.6 6
  423.26727 100.0 999
  423.86556 0.9 9
  424.2792 31.9 319
  425.28672 5.7 57
  429.70023 0.1 1
  431.1703 0.1 1
  435.29501 0.4 4
  437.29256 0.6 6
  438.35764 0.2 2
  438.67856 0.2 2
  439.30063 0.3 3
  440.34706 0.1 1
  443.28121 0.3 3
  445.25964 3.1 31
  446.2866 0.9 9
  447.31445 0.2 2
  453.34401 0.3 3
  455.31698 1.6 16
  456.32404 0.6 6
  459.25904 9.4 94
  460.28382 2.1 21
  461.25269 2.7 27
  463.37935 0.3 3
  463.88465 0.1 1
  464.28744 0.1 1
  465.34525 0.1 1
  466.34264 0.2 2
  467.24927 0.3 3
  481.24597 1.9 19
  482.26002 0.7 7
  483.26164 0.7 7
  484.28792 0.3 3
  486.28524 1.9 19
  487.29472 0.8 8
  508.25894 0.3 3
  544.26533 0.2 2
  829.57302 1.3 13
  830.58639 0.7 7
  831.58484 0.8 8
  845.57268 0.4 4
  846.63348 0.3 3
  847.56928 13.6 136
  848.59575 8.1 81
  849.5934 3.3 33
  853.59041 0.2 2
  854.69005 0.1 1
  867.5428 0.5 5
  868.65132 0.3 3
  869.56082 16.5 165
  870.55384 8.9 89
  871.56626 4.2 42
  874.63066 0.3 3
  877.98278 0.1 1
  883.58101 1.8 18
  885.61459 0.6 6
  886.65789 0.2 2
  891.56852 0.4 4
  898.06975 0.1 1
  899.20817 0.2 2
  910.60482 0.3 3
  917.46918 0.3 3
  927.53643 0.5 5
//