MassBank Record: NU000364



 1b,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: NU000364
RECORD_TITLE: 1b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V
DATE: 2016.01.19 (Created 2014.09.09)
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$NAME: 1b,3a-Dihydroxy-5b-cholan-24-oic acid CH$NAME: (1b,3a,5b)-1,3-Dihydroxycholan-24-oic acid CH$NAME: LMST04010020 CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: O=C(O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]4[C@H]2CC[C@@H]3C[C@H](O)C[C@@H](O)[C@@]34C)C CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)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$LINK: CHEMSPIDER 4446904 CH$LINK: INCHIKEY BASPEALOGWANGT-MYNFIVBFSA-N CH$LINK: LIPIDBANK BBA0020 CH$LINK: PUBCHEM 5283816
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: splash10-0006-0009100000-cfb79ed0aef64dab73fe PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 61.97161 4.8511 48 78.90044 0.4951 5 80.90268 0.5042 5 96.94497 1.0193 10 345.23696 0.4285 4 373.26879 0.8244 8 389.28631 1.2734 13 391.27719 100 999 392.28037 30.3504 303 393.29652 5.0413 50 394.30228 0.4823 5 395.27418 0.3027 3 407.30374 0.4085 4 423.30024 10.6215 106 424.30722 3.6585 37 425.32755 0.5176 5 427.26223 0.807 8 435.30306 0.3185 3 449.23317 0.9698 10 783.59606 2.9915 30 784.60271 1.6386 16 785.59348 0.4352 4 805.57367 3.8564 39 806.5776 3.5042 35 //