MassBank Record: NU000271



 3beta,7alpha-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: NU000271
RECORD_TITLE: 3beta,7alpha-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$NAME: 3beta,7alpha-Dihydroxy-5alpha-cholan-24-oic acid CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V AC$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: splash10-08fu-9616400300-59fc64078f86bea3ca99 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 59.14 225273 723 60.14 4681 15 62.11 47804 153 69.10 83182 267 75.11 67413 216 85.07 12650 41 89.10 13582 44 113.04 311282 999 114.04 6368 20 121.07 3804 12 157.14 4801 15 178.99 5511 18 212.08 4458 14 226.98 7776 25 227.20 3619 12 233.16 2926 9 248.96 11930 38 250.15 3194 10 255.23 13021 42 256.23 2565 8 283.26 6591 21 391.28 246203 790 392.29 70034 225 393.29 12873 41 421.17 3944 13 423.31 126032 404 424.31 37707 121 425.32 6783 22 427.26 6084 20 437.29 4778 15 438.29 8569 28 451.31 28562 92 452.31 8206 26 454.29 2885 9 473.29 4029 13 485.29 2996 10 499.16 3829 12 505.28 14208 46 506.29 4613 15 647.53 3820 12 777.46 4740 15 783.57 105927 340 784.58 55760 179 785.58 16798 54 786.59 4237 14 805.56 11802 38 806.55 6190 20 //