ACCESSION: MSBNK-Nihon_Univ-NU000102
RECORD_TITLE: 3alpha-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$NAME: 3alpha-Hydroxy-5beta-cholan-24-oic acid
CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$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$SPLASH: splash10-0a4i-9011000000-1c5755825804dd6e737f
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  58.99 585330 999
  59.05 31273 53
  59.13 3775 6
  59.18 1846 3
  59.20 1362 2
  59.45 2793 5
  59.47 1643 3
  59.52 3829 7
  59.99 16981 29
  60.99 4045 7
  61.96 4771 8
  68.97 76443 130
  89.00 3744 6
  96.94 4414 8
  112.97 21712 37
  154.96 3097 5
  212.07 20490 35
  213.08 2275 4
  217.00 3277 6
  227.20 5854 10
  241.22 4763 8
  253.22 6874 12
  255.23 17866 30
  256.23 3112 5
  281.25 5198 9
  283.26 4887 8
  298.94 10742 18
  375.29 86417 147
  376.29 24069 41
  377.30 3843 7
  391.29 7699 13
  393.30 3039 5
  407.32 6060 10
  435.31 2572 4
  457.29 3851 7
  751.59 4186 7
//