MassBank Record: NU000107



 3beta-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000107
RECORD_TITLE: 3beta-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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 -60 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$SPLASH: splash10-0a6r-9103000000-2e6adc1ee025b41e897c PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 59.00 582632 999 59.19 1749 3 59.21 1427 2 59.46 2612 4 59.47 1688 3 60.00 16094 28 61.00 8553 15 61.97 2783 5 68.98 274451 471 69.98 3742 6 72.99 5259 9 89.01 2765 5 96.95 3368 6 100.99 5529 9 112.97 50776 87 141.01 5797 10 154.97 32386 56 166.99 7418 13 171.14 2461 4 187.00 5572 10 212.07 9885 17 217.00 4630 8 231.98 3232 6 248.96 28108 48 255.23 4955 8 298.95 3524 6 375.29 250899 430 376.30 70120 120 377.30 11417 20 384.94 6258 11 393.30 4102 7 407.32 16038 27 408.32 4736 8 435.31 7204 12 457.30 16053 28 458.30 4913 8 520.91 8620 15 539.30 3030 5 656.89 3063 5 751.59 31443 54 752.60 17201 29 753.61 5349 9 773.58 5676 10 774.58 3017 5 //