MassBank Record: NU000273



 3beta,7alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000273
RECORD_TITLE: 3beta,7alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -90 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V AC$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: splash10-0006-0009300100-41b14dfcfad33c08996a PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 59.14 2126 3 62.11 50898 80 69.10 24126 38 97.03 2598 4 113.04 5332 8 227.20 2391 4 233.16 3918 6 250.14 4424 7 255.23 15048 24 256.23 2662 4 281.25 2623 4 283.26 10324 16 391.29 639583 999 392.29 191142 299 393.29 36948 58 394.30 3045 5 409.30 2448 4 423.31 231932 362 424.31 68302 107 425.32 12293 19 445.30 3335 5 473.29 3739 6 485.29 6331 10 783.57 77219 121 784.58 41160 64 785.59 12381 19 805.56 28523 45 806.56 15238 24 807.57 4905 8 //