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MassBank Record: NU000161

3beta,12alpha-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V

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

ACCESSION: NU000161
RECORD_TITLE: 3beta,12alpha-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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$NAME: 3beta,12alpha-Dihydroxy-5beta-cholan-24-oic acid
CH$NAME: Isodeoxycholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)O[H])CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0042
CH$LINK: INCHIKEY KXGVEGMKQFWNSR-OFYXWCICSA-N

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 391.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9020000000-02dd6e91392bbf279b03
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  58.96 1170688 999
  59.22 614 1
  59.24 705 1
  59.42 40218 34
  59.84 20655 18
  59.95 48211 41
  60.95 12181 10
  61.92 2558 2
  68.94 8757 7
  85.96 1942 2
  86.95 9377 8
  88.97 5211 4
  90.99 2456 2
  96.91 2435 2
  112.95 48100 41
  119.00 36333 31
  140.99 50510 43
  153.01 3951 3
  156.97 3301 3
  194.98 4012 3
  212.06 16292 14
  217.00 3304 3
  223.01 5057 4
  255.23 5955 5
  280.95 5778 5
  283.26 3858 3
  298.94 366150 312
  299.26 1533 1
  299.94 24378 21
  300.94 21146 18
  380.95 5814 5
  391.28 35025 30
  392.29 10033 9
  434.92 2746 2
  445.19 4462 4
  451.31 21873 19
  452.31 6649 6
  473.28 6827 6
  565.07 3897 3
  751.03 23695 20
  752.03 5075 4
  753.03 3539 3
//

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