MassBank Record: NU000272



 3beta,7alpha-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: NU000272
RECORD_TITLE: 3beta,7alpha-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$NAME: 3beta,7alpha-Dihydroxy-5alpha-cholan-24-oic acid CH$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$LINK: LIPIDBANK BBA0038 CH$LINK: INCHIKEY RUDATBOHQWOJDD-ZOMDUIRWSA-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: splash10-000x-5019300500-677c10b5b0b3ddefc139 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 59.14 60627 148 62.11 60749 149 69.10 209231 512 70.10 2779 7 85.07 15900 39 89.10 5327 13 113.04 34529 85 155.00 5060 12 157.14 4355 11 212.08 5690 14 227.20 4957 12 233.16 3782 9 241.22 3352 8 250.15 4155 10 253.22 3145 8 255.23 20434 50 256.24 3780 9 265.15 3085 8 281.25 2950 7 283.26 10806 26 391.29 407972 999 391.66 1467 4 392.29 119397 292 393.29 21519 53 423.31 152685 374 424.31 44967 110 425.32 7627 19 427.26 2963 7 473.29 4227 10 485.29 4929 12 647.53 3239 8 777.46 5893 14 783.57 175169 429 784.58 92782 227 785.58 26947 66 786.59 6802 17 805.56 21489 53 806.56 11417 28 807.57 3817 9 //