MassBank Record: NU000384



 2b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000384
RECORD_TITLE: 2b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0006-1009200000-bd61a26f58106a61829f PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 60.00348 2.578 26 62.02251 7.8031 78 63.99491 3.4568 35 65.0022 1.5088 15 69.02702 0.952 10 78.93996 1.682 17 79.97948 2.595 26 80.94101 1.3678 14 85.04555 1.2367 12 95.96814 1.098 11 96.97489 0.9447 9 99.02175 0.567 6 112.99539 1.7931 18 373.27718 0.7401 7 381.24414 4.7596 48 382.25745 1.2293 12 389.27197 1.0377 10 391.28617 100 999 392.28938 28.5725 285 393.29387 5.5164 55 394.28795 0.5415 5 411.24773 5.823 58 412.25227 1.7007 17 413.27 1.7034 17 423.31022 18.4369 184 424.31723 5.7861 58 425.32543 1.0761 11 445.29289 2.4563 25 485.28959 0.9736 10 805.55292 4.1042 41 806.55679 2.2238 22 827.5279 0.837 8 //