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MassBank Record: NU000438

3b,4a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NU000438
RECORD_TITLE: 3b,4a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 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 -90 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a4i-0000900010-346f654b131081d71f7a
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  59.22373 0.8451 8
  62.19004 1.9458 19
  64.1591 0.2402 2
  65.16452 0.2075 2
  69.1793 2.0952 21
  79.08051 0.0601 1
  79.12024 1.2368 12
  80.11703 0.1565 2
  81.07355 0.0831 1
  91.17266 0.114 1
  97.0882 0.2132 2
  99.12982 0.1258 1
  113.08942 0.6893 7
  141.07789 0.189 2
  177.17826 0.3457 3
  212.11152 0.1804 2
  227.2307 0.174 2
  233.18742 0.2228 2
  241.24662 0.1394 1
  248.98957 0.1942 2
  250.17312 0.2336 2
  253.24108 0.1743 2
  255.25717 1.0804 11
  256.26253 0.1786 2
  281.26709 0.2887 3
  283.2853 0.871 9
  284.29033 0.158 2
  297.17213 0.2843 3
  311.1813 0.6623 7
  325.20311 0.7964 8
  326.21379 0.1805 2
  327.27318 0.2157 2
  331.27994 0.5876 6
  332.28978 0.149 1
  339.21674 0.482 5
  343.27987 0.4581 5
  345.29448 0.4305 4
  361.28046 1.5782 16
  362.28865 0.4797 5
  363.30101 0.7513 8
  364.30799 0.1702 2
  367.27563 0.6848 7
  368.28355 0.1993 2
  371.26757 0.6521 7
  372.27478 0.1949 2
  377.31348 0.1678 2
  387.26223 0.2044 2
  389.27145 4.4637 45
  390.27791 1.3167 13
  391.28467 0.2402 2
  403.26322 0.2987 3
  405.26784 1.0463 10
  406.27118 0.2545 3
  407.27817 100 999
  408.28088 28.5286 285
  409.2836 4.6189 46
  410.29555 0.4748 5
  410.73924 0.1219 1
  421.28113 0.5921 6
  422.29768 0.1524 2
  423.28222 0.1669 2
  425.25309 0.2144 2
  427.24931 0.1741 2
  429.26015 1.7171 17
  430.26768 0.4577 5
  435.27912 0.211 2
  439.29868 0.172 2
  449.28217 10.9762 110
  450.28797 3.537 35
  451.29524 0.7035 7
  452.28927 0.1555 2
  461.28066 0.3187 3
  465.2594 0.419 4
  471.27323 0.2503 3
  475.26059 0.9445 9
  476.2679 0.3348 3
  479.33265 0.9049 9
  480.34076 0.3178 3
  489.27681 0.7216 7
  490.28647 0.2457 2
  491.29741 0.1991 2
  503.26833 0.3122 3
  517.27185 0.1793 2
  521.32849 0.1463 1
  543.2511 0.2238 2
  797.52274 1.0499 10
  798.5343 0.5891 6
  799.5272 0.2251 2
  815.53514 2.6173 26
  816.5308 1.4593 15
  817.55305 0.4924 5
  837.51249 5.5583 56
  838.51408 3.038 30
  839.53153 1.2001 12
  840.53356 0.3996 4
  857.54886 0.5389 5
  858.54532 0.2996 3
  859.5292 0.3924 4
  860.521 0.1702 2
  879.53547 1.0425 10
  880.52873 0.6161 6
  881.52582 0.3256 3
//

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