MassBank Record: NU000501



 3b,6a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -30 V; Negative; In-suorce decay 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000501
RECORD_TITLE: 3b,6a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -30 V; Negative; In-suorce decay
DATE: 2016.01.13
AUTHORS: , Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
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.
COMMENT: [Mass_spectrometry] Sampling interval 1 Hz
COMMENT: In-suorce decay

CH$NAME: 3b,6a,7a-Trihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acid CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446942 CH$LINK: INCHIKEY DKPMWHFRUGMUKF-RIDSGAKHSA-N CH$LINK: LIPIDBANK BBA0068 CH$LINK: PUBCHEM 5283854
AC$INSTRUMENT: JMS-T100LP, JEOL AC$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: ION_GUIDE_VOLTAGE 1500 V AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1000 AC$MASS_SPECTROMETRY: NEBULIZER N2 AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V AC$MASS_SPECTROMETRY: ORIFICE_TEMP 80 C AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-03di-5900200000-e972aa7024d0bbb41d7d PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 59.02818 15.6 156 62.00209 1.8 18 69.00576 34.6 346 75.01683 13.9 139 112.98757 100.0 999 113.66801 0.9 9 113.98932 2.1 21 126.90621 0.8 8 153.02923 4.6 46 226.97513 2.8 28 248.95653 8.2 82 384.93821 1.4 14 407.27652 9.1 91 408.28263 2.5 25 439.30337 11.0 110 440.30864 3.2 32 467.30305 1.0 10 521.27811 1.1 11 815.5664 2.0 20 816.5774 1.1 11 837.55038 2.0 20 838.55778 1.1 11 //