MassBank Record: NU000582



 3b,6a-(OH)2-5a-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000582
RECORD_TITLE: 3b,6a-(OH)2-5a-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -60 V
DATE: 2018.02.20
AUTHORS: , Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
COPYRIGHT: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: BA-97-60. In-source decay
COMMENT: 1 microL of the bile acid in MeOH solution was flow injected. Sampling interval was 1 Hz.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 17HP8021 (2017) to the MassBank database committee of the Mass Spectrometry Society of Japan.

CH$NAME: 3b,6a-(OH)2-5a-cholanic acid CH$NAME: 3b,6a-Dihydroxy-5a-cholan-24-oic Acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4)([H])CC(C(C3(C)2)([H])CC(O)CC2)O)[H] CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,21+,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446914 CH$LINK: INCHIKEY DGABKXLVXPYZII-FIJOHTIXSA-N CH$LINK: LIPIDBANK BBA0030 CH$LINK: PUBCHEM CID:5283826
AC$INSTRUMENT: JMS-T100LP, JEOL AC$INSTRUMENT_TYPE: LC-ESI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000
PK$SPLASH: splash10-0006-3019110410-db6f27c2836626414d50 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 89.02 43 431 93.04 3 35 96.96 3 33 212.08 15 150 265.16 3 30 281.26 2 23 391.29 100 999 392.30 31 306 423.34 3 28 427.28 5 54 445.33 4 39 449.26 5 52 451.27 2 23 476.30 3 26 503.34 7 72 518.38 3 25 523.19 3 27 557.00 2 21 563.41 4 35 591.58 2 21 602.11 2 21 625.28 4 35 681.02 3 28 781.27 3 26 783.60 54 535 785.64 9 86 800.42 2 24 805.61 8 80 806.60 5 48 824.04 3 26 831.85 3 31 863.73 5 50 888.51 2 21 917.65 4 41 945.54 2 24 976.66 3 27 998.36 3 30 //