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) \n

ACCESSION: NU000101
RECORD_TITLE: 3alpha-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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 -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 //