MassBank Record: NU000386



 2b,3a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000386
RECORD_TITLE: 2b,3a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 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$NAME: 2b,3a,7a-Trihydroxy-5b-cholan-24-oic acid CH$NAME: LMST04010059 CH$COMPOUND_CLASS: Natural Product; Bile acids CH$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[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)15-5-6-16-22-17(8-9-23(15,16)2)24(3)12-20(27)18(25)10-14(24)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17+,18+,19-,20+,22+,23-,24+/m1/s1 CH$LINK: CHEMSPIDER 4446935 CH$LINK: INCHIKEY NVTDAUYTNRUBQY-NIYSCEJQSA-N CH$LINK: LIPIDBANK BBA0059 CH$LINK: PUBCHEM 5283847
AC$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$SPLASH: splash10-03fr-9610400000-9f3868715a358ac51bf2 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 59.04782 6.5735 66 62.02074 12.8799 129 69.02505 28.369 283 75.03651 95.1159 950 75.55265 0.9801 10 76.03975 2.6877 27 85.01055 7.8799 79 89.04349 1.7458 17 93.05069 2.3799 24 112.99845 100 999 113.63186 0.5317 5 114.00269 2.1376 21 115.00507 1.0825 11 121.04026 1.9552 20 123.0188 1.4999 15 129.02402 2.1589 22 162.98479 1.6709 17 173.00437 1.1185 11 178.97673 1.3146 13 212.0727 15.1889 152 213.07799 2.3295 23 227.01084 1.8478 18 255.22994 2.027 20 407.27795 37.1466 371 407.77763 4.2145 42 408.27761 9.8365 98 409.27849 1.4837 15 439.30641 24.3521 243 440.30751 7.1607 72 441.32212 1.2837 13 505.2759 3.8726 39 506.28318 1.17 12 611.42071 1.915 19 815.56305 3.0171 30 816.57311 1.717 17 837.53634 2.3101 23 838.52577 1.2893 13 //