MassBank Record: NU000276



 3beta,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: NU000276
RECORD_TITLE: 3beta,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$NAME: 3beta,7beta-Dihydroxy-5alpha-cholan-24-oic acid CH$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$LINK: LIPIDBANK BBA0039 CH$LINK: INCHIKEY RUDATBOHQWOJDD-IMRDPUKRSA-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: splash10-08fr-9502100000-3b5e152689202c7043b2 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 51.17 2433 7 59.14 333866 920 60.14 6858 19 62.11 64451 178 69.10 96814 267 75.11 112863 311 76.11 3062 8 85.07 28854 80 89.10 18727 52 113.04 362359 999 114.04 7185 20 119.04 2773 8 121.07 5108 14 141.05 4792 13 145.01 3589 10 157.14 3805 10 163.00 4146 11 178.99 10905 30 195.00 4538 13 212.08 10020 28 226.98 5148 14 227.20 3342 9 228.98 3422 9 248.96 8242 23 255.23 9631 27 283.26 3652 10 391.28 122994 339 392.29 35448 98 393.29 6193 17 407.28 12881 36 408.28 3654 10 423.31 11374 31 424.32 3302 9 438.29 3088 9 449.29 5766 16 451.31 7028 19 463.31 19212 53 464.31 6190 17 473.29 3709 10 489.28 2881 8 505.28 4201 12 783.58 13352 37 784.58 6924 19 //