MassBank Record: NU000279



 3beta,7beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -120 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000279
RECORD_TITLE: 3beta,7beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -120 V
DATE: 2016.01.19 (2013.02.20)
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$NAME: 3beta,7beta-Dihydroxy-5alpha-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(O)=O)[H])O CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1 CH$LINK: LIPIDBANK BBA0039 CH$LINK: INCHIKEY RUDATBOHQWOJDD-IMRDPUKRSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)
MS$FOCUSED_ION: PRECURSOR_M/Z 391.28 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-0009200000-34135d733f80eed72206 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 62.11 25761 113 80.05 3612 16 97.03 5040 22 113.04 5377 24 183.03 2287 10 359.27 5200 23 361.28 6054 27 373.28 6928 30 389.28 5221 23 391.29 227562 999 392.30 64402 283 393.30 11705 51 403.29 3343 15 407.29 21200 93 408.29 6151 27 417.31 6052 27 423.32 17956 79 424.32 5621 25 443.29 3128 14 445.30 2790 12 451.35 3352 15 463.32 5931 26 485.30 3385 15 805.57 10133 44 806.58 5551 24 //