MassBank Record: NU000267



 3alpha,7beta-Dihydroxy-5alpha-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: NU000267
RECORD_TITLE: 3alpha,7beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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$NAME: 3alpha,7beta-Dihydroxy-5alpha-cholan-24-oic acid CH$NAME: Alloursodeoxycholic 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 BBA0037 CH$LINK: INCHIKEY RUDATBOHQWOJDD-SHOXBNBYSA-N
AC$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$FOCUSED_ION: PRECURSOR_M/Z 391.28 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-2009000300-2ddd1c1695c9c3d0bb7c PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 59.14 53683 95 62.11 46795 83 69.10 83501 148 85.07 15830 28 89.10 4850 9 113.04 11440 20 144.99 2467 4 157.14 5309 9 212.08 5832 10 227.20 4539 8 233.16 3167 6 241.22 2733 5 242.18 3289 6 250.15 4647 8 253.22 2301 4 255.23 16292 29 256.23 2974 5 269.15 3320 6 281.25 2246 4 283.26 7578 13 298.94 3649 6 389.27 5985 11 391.29 563363 999 392.29 162205 288 393.29 32034 57 394.30 2589 5 423.31 42375 75 424.32 13088 23 473.29 2885 5 485.29 3189 6 777.46 8590 15 778.46 4484 8 781.56 3020 5 783.57 183692 326 784.58 97323 173 785.58 28403 50 786.59 7028 12 805.55 17223 31 806.55 9419 17 //