MassBank Record: NU000398



 2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000398
RECORD_TITLE: 2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V
DATE: 2016.01.19 (Created 2014.12.05)
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

CH$NAME: 2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O6 CH$EXACT_MASS: 424.28249 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)O)C CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-21(29)30)14-5-6-15-22-16(10-20(28)24(14,15)3)23(2)11-19(27)17(25)8-13(23)9-18(22)26/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,17+,18-,19+,20+,22+,23+,24-/m1/s1 CH$LINK: CHEMSPIDER 4446982 CH$LINK: INCHIKEY IMMADCCLTPCOKH-BDKXLFPXSA-N CH$LINK: LIPIDBANK BBA0115 CH$LINK: PUBCHEM 5283894
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 -90 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-00di-2000900020-7e7ae8be416b2b54e874 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 60.91277 1.5673 16 61.91669 12.7302 127 63.89243 0.9157 9 64.90141 0.7939 8 68.92783 19.7123 197 84.94157 1.4679 15 92.98607 1.5585 16 96.91773 1.3302 13 112.95395 2.4996 25 205.1599 0.8085 8 212.07252 1.659 17 248.96523 1.1846 12 255.23489 1.6851 17 283.27071 0.9744 10 423.28393 100 999 424.27877 27.8278 278 425.28693 4.7164 47 445.26603 7.5571 75 446.26146 2.1651 22 455.30809 2.1777 22 499.26586 1.1812 12 847.5581 8.8493 88 848.57067 4.8111 48 849.58384 1.5222 15 869.55717 10.0317 100 870.54801 5.5404 55 871.57422 1.9855 20 891.52133 1.3115 13 892.54222 0.7194 7 //