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MassBank Record: NU000107

3beta-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V

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

ACCESSION: NU000107
RECORD_TITLE: 3beta-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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$NAME: 3beta-Hydroxy-5beta-cholan-24-oic acid
CH$NAME: Isolithocholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O3
CH$EXACT_MASS: 376.29775
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1
CH$LINK: CAS 1534-35-6
CH$LINK: KEGG C17658
CH$LINK: LIPIDBANK BBA0004
CH$LINK: INCHIKEY SMEROWZSTRWXGI-WFVDQZAMSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 375.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a6r-9103000000-2e6adc1ee025b41e897c
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  59.00 582632 999
  59.19 1749 3
  59.21 1427 2
  59.46 2612 4
  59.47 1688 3
  60.00 16094 28
  61.00 8553 15
  61.97 2783 5
  68.98 274451 471
  69.98 3742 6
  72.99 5259 9
  89.01 2765 5
  96.95 3368 6
  100.99 5529 9
  112.97 50776 87
  141.01 5797 10
  154.97 32386 56
  166.99 7418 13
  171.14 2461 4
  187.00 5572 10
  212.07 9885 17
  217.00 4630 8
  231.98 3232 6
  248.96 28108 48
  255.23 4955 8
  298.95 3524 6
  375.29 250899 430
  376.30 70120 120
  377.30 11417 20
  384.94 6258 11
  393.30 4102 7
  407.32 16038 27
  408.32 4736 8
  435.31 7204 12
  457.30 16053 28
  458.30 4913 8
  520.91 8620 15
  539.30 3030 5
  656.89 3063 5
  751.59 31443 54
  752.60 17201 29
  753.61 5349 9
  773.58 5676 10
  774.58 3017 5
//

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