MassBank Record: NU000377



 1b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000377
RECORD_TITLE: 1b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 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$NAME: 1b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O6 CH$EXACT_MASS: 424.28249 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)O)C CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/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$LINK: CHEMSPIDER 4446981 CH$LINK: INCHIKEY UYVVLXVBEQAATF-NFPFKHQXSA-N CH$LINK: LIPIDBANK BBA0114 CH$LINK: PUBCHEM 5283893
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 -60 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-03di-9000700020-5a35f2435f4208c9fddb PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 58.99639 1.0253 10 61.97165 100 999 62.52046 0.4515 5 68.98117 8.6863 87 82.94078 0.7089 7 92.9136 2.5437 25 94.91288 1.4066 14 98.94006 1.3442 13 112.97219 1.1183 11 325.19152 0.5369 5 423.27625 13.3012 133 424.27106 4.999 50 425.27919 0.8195 8 437.28519 3.6741 37 438.29632 1.1375 11 439.27156 0.4561 5 459.24388 33.6294 336 460.25478 9.909 99 460.7733 0.4953 5 461.24148 12.4421 124 462.25458 3.1167 31 465.28783 1.0718 11 466.30536 0.345 3 473.26687 7.5471 75 474.25458 1.2546 13 475.25616 2.1129 21 476.27167 0.6767 7 481.23616 2.0585 21 482.23215 0.5795 6 483.24212 0.6803 7 486.26538 0.9314 9 501.28556 2.4739 25 502.24925 0.773 8 503.26674 0.9486 9 508.27662 0.4825 5 847.55632 7.1315 71 848.56889 5.5732 56 861.57971 5.6597 57 862.566 3.382 34 863.57017 1.4462 14 864.60959 0.554 6 869.55535 0.5663 6 875.6135 1.2511 12 876.59034 0.8661 9 883.53104 2.9223 29 884.56487 1.7277 17 885.54668 2.202 22 889.62001 0.3181 3 897.56516 1.4187 14 898.55416 0.9391 9 899.52603 0.915 9 905.56336 0.5322 5 //