MassBank Record: NU000102



 3alpha-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) \n

ACCESSION: NU000102
RECORD_TITLE: 3alpha-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V
DATE: 2016.01.19 (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$LINK: INCHIKEY SMEROWZSTRWXGI-HVATVPOCSA-N
AC$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 //