MassBank Record: NU000266



 3alpha,7beta-Dihydroxy-5alpha-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: NU000266
RECORD_TITLE: 3alpha,7beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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 -30 V AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)
MS$FOCUSED_ION: PRECURSOR_M/Z 391.28 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-052f-9308110300-559304df9759fe90a302 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 59.14 243333 786 60.14 5527 18 62.11 37532 121 69.10 36402 118 75.11 68325 221 85.07 17518 57 89.10 15076 49 113.04 134668 435 114.04 2560 8 121.07 4376 14 143.14 2164 7 157.14 5154 17 163.00 2661 9 178.99 6313 20 212.08 5700 18 227.20 2974 10 250.15 2839 9 255.23 9673 31 283.26 4090 13 298.94 2376 8 389.27 3737 12 391.28 309435 999 392.29 87614 283 393.29 16182 52 423.31 26865 87 424.32 8421 27 437.29 4617 15 438.29 5995 19 451.31 19524 63 452.31 5813 19 473.29 3349 11 505.28 3873 13 587.43 21965 71 587.93 17344 56 588.43 7855 25 661.46 3616 12 777.46 3998 13 783.57 79176 256 784.07 13308 43 784.58 43069 139 785.08 4142 13 785.58 12130 39 805.55 4882 16 980.19 3002 10 //