ACCESSION: MSBNK-Nihon_Univ-NU000437
RECORD_TITLE: 3b,4a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V
DATE: 2016.01.19 (Created 2015.02.03)
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

CH$NAME: 3b,4a,12a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: O=C(O)CC[C@@H](C)C2CCC1C3CC[C@@H]4[C@H](O)[C@@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]12C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-20,22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14?,15?,16?,17-,18?,19+,20+,22+,23+,24-/m1/s1
CH$LINK: INCHIKEY FRYVQXCDSBCDAU-UPASIMOQSA-N

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 -60 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a4i-2000900020-550599bc33f5c2660937
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  51.25484 0.3382 3
  59.22331 9.3694 94
  60.22423 0.2001 2
  61.19187 0.2875 3
  62.18993 3.3351 33
  65.16455 0.1145 1
  69.1787 35.6564 356
  69.33674 0.0511 1
  70.18037 0.5017 5
  73.20214 0.7732 8
  79.12057 1.2901 13
  81.07354 0.1519 2
  85.17649 0.2095 2
  87.18904 0.1481 1
  89.16572 0.1904 2
  93.16939 0.1348 1
  97.08833 0.1883 2
  99.13007 0.2012 2
  111.08403 0.1703 2
  113.08853 4.7032 47
  121.13775 0.2724 3
  125.0903 0.5035 5
  151.12094 0.4627 5
  153.096 0.5827 6
  155.03712 0.672 7
  157.1848 0.2704 3
  171.06434 0.1409 1
  171.19003 0.1573 2
  199.21079 0.3279 3
  212.10922 2.4148 24
  213.1125 0.3609 4
  214.10851 0.1228 1
  221.18859 0.1588 2
  227.22903 0.7846 8
  233.18486 0.2942 3
  241.2456 0.4478 4
  248.98947 0.2244 2
  250.17323 0.3112 3
  253.24036 0.5065 5
  255.25625 2.6825 27
  256.2617 0.4242 4
  265.17345 0.181 2
  269.26978 0.2101 2
  279.25662 0.2631 3
  280.28342 0.1821 2
  281.26766 0.5947 6
  282.28026 0.1349 1
  283.28568 1.4814 15
  284.28767 0.2937 3
  297.17294 0.3664 4
  311.18039 0.7723 8
  325.2013 0.772 8
  326.20784 0.1602 2
  339.21701 0.5249 5
  367.27539 1.0238 10
  368.28458 0.3063 3
  389.27444 2.9892 30
  390.28215 0.888 9
  391.28143 0.2544 3
  403.26084 0.2294 2
  405.2686 0.7376 7
  406.27322 0.1834 2
  407.27763 100 999
  408.28078 28.3117 283
  409.28386 4.6618 47
  410.29694 0.5741 6
  421.28299 0.8813 9
  422.30053 0.2478 2
  423.2875 0.2019 2
  425.24809 0.4016 4
  427.24962 0.1633 2
  429.26129 1.5185 15
  430.26819 0.3975 4
  435.27909 0.5136 5
  439.30132 0.2172 2
  443.2577 0.3983 4
  449.28243 13.6955 137
  450.28851 4.5423 45
  451.29517 0.8502 8
  452.2934 0.1525 2
  453.31281 0.1675 2
  461.28058 0.441 4
  465.26374 0.4104 4
  467.27973 0.1653 2
  471.27936 0.3226 3
  475.2605 1.6612 17
  476.26715 0.54 5
  479.33344 0.8575 9
  480.34741 0.2782 3
  481.32288 0.2015 2
  489.27591 1.074 11
  490.28476 0.341 3
  491.29799 0.2606 3
  497.25479 0.2594 3
  503.27257 0.2792 3
  505.27588 0.2744 3
  511.27014 0.1806 2
  517.27164 0.2977 3
  521.32244 0.169 2
  531.27775 0.2048 2
  543.25266 0.4679 5
  793.44456 0.1942 2
  797.51956 4.2475 42
  798.53015 2.3334 23
  799.52455 0.8999 9
  800.54709 0.2647 3
  811.54698 0.1707 2
  813.53865 0.2273 2
  815.52842 13.5499 135
  816.52997 7.4065 74
  817.54547 2.3756 24
  818.55774 0.6689 7
  819.53581 0.2634 3
  829.55125 0.7741 8
  830.56395 0.4415 4
  831.56715 0.1958 2
  837.51525 5.1918 52
  838.51476 2.7718 28
  839.53388 1.5234 15
  840.53567 0.5912 6
  841.54347 0.1905 2
  855.5372 0.1963 2
  857.54396 3.0947 31
  858.54417 1.8271 18
  859.55746 0.9075 9
  860.54651 0.367 4
  879.53899 0.9835 10
  880.5343 0.5727 6
  881.52734 0.2561 3
  887.59101 0.2214 2
  899.56383 0.2511 3
//