MassBank Record: NU000103



 3alpha-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000103
RECORD_TITLE: 3alpha-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -90 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 -90 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$SPLASH: splash10-004i-2029000000-b7be0279ae30ec53d437 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 58.99 21324 197 61.96 3994 37 63.94 2054 19 64.94 2282 21 68.97 12291 113 79.93 2102 19 96.94 4220 39 112.97 2882 27 140.99 2306 21 212.07 4146 38 226.98 2637 24 227.20 2602 24 241.22 2592 24 253.22 3926 36 255.23 12154 112 281.25 4323 40 283.26 4757 44 298.94 7897 73 375.29 108342 999 376.29 30434 281 377.30 5403 50 391.29 9803 90 392.29 3072 28 393.30 3774 35 407.31 7390 68 457.29 3942 36 //