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MassBank Record: NU000437

3b,4a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V

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

ACCESSION: 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
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  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
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  111.08403 0.1703 2
  113.08853 4.7032 47
  121.13775 0.2724 3
  125.0903 0.5035 5
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  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
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  253.24036 0.5065 5
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  279.25662 0.2631 3
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  282.28026 0.1349 1
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  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
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  881.52734 0.2561 3
  887.59101 0.2214 2
  899.56383 0.2511 3
//

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