MassBank Record: NU000383



 2b,3a-Dihydroxy-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: NU000383
RECORD_TITLE: 2b,3a-Dihydroxy-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$NAME: 2b,3a-Dihydroxy-5b-cholan-24-oic acid CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0006-2009200000-fbfb716ddf1080419847 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 61.01111 1.5028 15 62.02251 12.9498 129 63.99491 1.7398 17 65.0022 2.3383 23 69.02702 10.7458 107 78.93996 1.095 11 79.97948 1.7995 18 80.94101 0.6971 7 85.04555 2.4023 24 93.05333 2.1387 21 99.02175 0.6679 7 110.98784 1.1924 12 113.00165 1.4119 14 141.00613 1.6817 17 205.15872 1.112 11 212.0787 3.6945 37 255.22774 2.4146 24 283.26224 1.093 11 336.32341 1.1646 12 381.3247 1.1457 11 391.28617 100 999 392.28938 28.348 283 393.29387 5.2039 52 411.25969 1.3633 14 413.27 2.3675 24 423.31022 20.4864 205 424.31723 6.5102 65 425.31328 1.1328 11 445.29289 4.4655 45 446.3008 1.3196 13 467.27124 1.0014 10 783.57646 2.9905 30 784.56655 1.6413 16 805.55292 2.6112 26 806.55679 1.3377 13 //