MassBank Record: NU000381



 2b,3a-Dihydroxy-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: NU000381
RECORD_TITLE: 2b,3a-Dihydroxy-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$NAME: 2b,3a-Dihydroxy-5b-cholan-24-oic acid CH$NAME: LMST04010021 CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)C CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)17-7-8-18-16-6-5-15-12-20(25)21(26)13-24(15,3)19(16)10-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24+/m1/s1 CH$LINK: CHEMSPIDER 4446905 CH$LINK: INCHIKEY XKHVNTXVBMJZFA-NVXQPEKPSA-N CH$LINK: LIPIDBANK BBA0021 CH$LINK: PUBCHEM 5283817
AC$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$SPLASH: splash10-03fr-9702000000-492b3d73990cc792f70a PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 59.04919 5.9184 59 62.02218 8.2946 83 69.02666 26.3961 264 73.05677 1.2039 12 75.03314 73.9648 739 75.54928 0.5559 6 76.03638 2.2162 22 85.01252 7.5641 76 89.04555 1.7374 17 91.04096 1.568 16 93.05284 1.5944 16 110.98726 2.0298 20 113.00106 100 999 113.63449 0.5467 5 113.99904 2.1016 21 115.00141 1.0198 10 119.0034 1.142 11 123.02165 1.2941 13 129.027 1.8842 19 162.98856 1.9479 19 178.97298 1.7614 18 212.06901 7.8203 78 213.0743 1.4454 14 226.98055 2.693 27 255.23583 1.5195 15 391.28413 31.3545 313 392.28734 8.93 89 393.29183 1.4816 15 423.30802 9.1786 92 424.31502 2.9575 30 489.28092 2.104 21 587.42643 1.1686 12 783.57239 2.5262 25 784.57898 1.2821 13 //