MassBank Record: NU000675



 3,6-Dioxo-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -150 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000675
RECORD_TITLE: 3,6-Dioxo-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -150 V
DATE: 2018.03.01
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-115-150. 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$NAME: 3,6-Dioxo-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H36O4 CH$EXACT_MASS: 388.26136 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/C24H36O4/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/h14,16-20H,4-13H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,20+,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 83996 CH$LINK: INCHIKEY AWINBLVINXVKTE-FSILYXOFSA-N CH$LINK: LIPIDBANK BBA0134 CH$LINK: PUBCHEM CID:93044
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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000
PK$SPLASH: splash10-000i-1029510000-4a5af30947deff3e9abb PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 61.97 8 83 67.89 6 59 69.02 5 51 79.94 10 97 96.95 10 100 109.05 7 70 160.60 6 62 193.93 6 55 274.80 8 83 287.42 6 57 296.12 6 58 299.22 24 240 305.71 17 167 324.27 8 84 354.20 9 89 364.24 5 51 367.12 11 113 387.26 100 999 388.25 24 237 389.28 5 54 401.33 7 70 406.43 7 68 409.25 8 76 419.29 14 144 431.29 12 116 433.34 5 51 450.26 6 59 467.18 6 57 477.74 6 56 485.23 15 150 489.42 8 78 491.90 5 53 494.55 5 51 503.27 10 98 523.34 7 67 558.40 6 59 563.40 5 50 598.41 9 85 618.93 7 70 //