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MassBank Record: NU000101

3alpha-Hydroxy-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: NU000101
RECORD_TITLE: 3alpha-Hydroxy-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$NAME: 3alpha-Hydroxy-5beta-cholan-24-oic acid
CH$NAME: Lithocholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O3
CH$EXACT_MASS: 376.29775
CH$SMILES: C([C@]1(C)4)([H])(C(C)CCC(O)=O)CC[C@@]1([C@]([C@]3([H])CC4)([H])CC[C@]([C@]3(C)2)([H])C[C@H](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 434-13-9
CH$LINK: KEGG C03990
CH$LINK: LIPIDBANK BBA0003
CH$LINK: INCHIKEY SMEROWZSTRWXGI-HVATVPOCSA-N
CH$LINK: COMPTOX DTXSID6020779

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

PK$SPLASH: splash10-0a4i-9100000000-3d139a1ded9f7a674809
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  59.00 1106374 999
  59.28 564 1
  59.45 37321 34
  59.88 20211 18
  59.99 45779 41
  60.99 11618 10
  61.96 3131 3
  68.97 16995 15
  89.00 11015 10
  91.02 2169 2
  96.94 2746 2
  112.97 89632 81
  119.02 25847 23
  141.00 21654 20
  156.98 3703 3
  194.98 4155 4
  212.07 15606 14
  217.00 2935 3
  226.98 16396 15
  227.20 4056 4
  241.22 2902 3
  248.96 5528 5
  253.22 4095 4
  255.23 10466 9
  281.25 3347 3
  283.26 3188 3
  298.94 7246 7
  375.29 10539 10
  376.30 2837 3
  391.28 3421 3
  435.31 54706 49
  436.31 16644 15
  437.32 3720 3
  445.18 5818 5
  456.22 2993 3
  457.29 2954 3
  473.24 3392 3
//

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