MassBank Record: NU000106



 3beta-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000106
RECORD_TITLE: 3beta-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V
DATE: 2016.01.19 (2013.01.28)
AUTHORS: , Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY-NC-SA
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.

CH$NAME: 3beta-Hydroxy-5beta-cholan-24-oic acid CH$NAME: Isolithocholic acid CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C24H40O3 CH$EXACT_MASS: 376.29775 CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4)([H])CCC(C3(C)2)([H])CC(O)CC2)[H] CH$IUPAC: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 CH$LINK: CAS 1534-35-6 CH$LINK: KEGG C17658 CH$LINK: LIPIDBANK BBA0004 CH$LINK: INCHIKEY SMEROWZSTRWXGI-WFVDQZAMSA-N
AC$INSTRUMENT: JMS-T100LP, JEOL Ltd. 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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_GUIDE_PEAK_VOLTAGE 1500 V AC$MASS_SPECTROMETRY: LENS_VOLTAGE -10 V AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V AC$MASS_SPECTROMETRY: NEBULIZING_GAS N2 AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)
MS$FOCUSED_ION: PRECURSOR_M/Z 375.29 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9200100000-1eccc7ccc85886237ff6 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 59.01 1169465 999 59.29 2582 2 59.47 44463 38 59.88 12205 10 60.00 49343 42 61.00 11290 10 61.97 2364 2 68.98 40793 35 89.01 6602 6 91.03 3086 3 96.95 2797 2 112.97 217387 186 113.98 4762 4 119.02 36432 31 141.01 39464 34 156.98 3389 3 157.12 3169 3 171.13 2894 2 194.98 12826 11 212.07 9979 9 217.00 4695 4 223.02 3128 3 226.98 16921 14 231.98 4396 4 248.96 30569 26 255.23 3111 3 264.94 2528 2 298.95 3522 3 375.29 49288 42 376.29 14404 12 384.93 5456 5 407.32 3489 3 421.29 4085 3 435.31 118406 101 436.31 34768 30 437.32 5871 5 457.29 7767 7 489.29 3061 3 751.59 13789 12 752.60 7211 6 //