MassBank Record: NU000562



 6a-Hydroxy-5a-cholan-24-oic 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: NU000562
RECORD_TITLE: 6a-Hydroxy-5a-cholan-24-oic 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-93-60. 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$NAME: 6a-Hydroxy-5a-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O3 CH$EXACT_MASS: 376.29775 CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4)([H])CC(C(C3(C)2)([H])CCCC2)O[H])[H] CH$IUPAC: InChI=1S/C24H40O3/c1-15(7-10-22(26)27)17-8-9-18-16-14-21(25)20-6-4-5-12-23(20,2)19(16)11-13-24(17,18)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20-,21+,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446894 CH$LINK: INCHIKEY AOZMFMMOEOBOTA-JHFIDHCDSA-N CH$LINK: LIPIDBANK BBA0009 CH$LINK: PUBCHEM CID:5283806
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$SPLASH: splash10-0fb9-4049000500-f3fe82329cdbe6af501e PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 62.01 15 153 69.01 44 440 89.03 6 65 112.99 5 49 212.08 4 43 227.20 5 48 241.21 5 53 253.21 18 175 254.22 3 29 255.23 21 206 256.23 4 37 267.22 2 22 269.24 2 23 281.25 5 54 283.26 6 63 311.18 4 38 325.19 3 29 339.21 2 21 375.28 100 999 376.29 28 282 377.30 3 27 407.32 5 48 421.30 2 25 716.26 2 22 723.84 2 21 751.58 38 376 752.60 22 216 753.61 7 73 773.56 4 42 774.59 3 29 //