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MassBank Record: TY000188

Deoxycholic acid; LC-ESI-ITTOF; MS; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TY000188
RECORD_TITLE: Deoxycholic acid; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Deoxycholic acid
CH$NAME: (3alpha,5beta,12alpha)-3,12-Dihydroxy-cholan-24-oic acid
CH$NAME: 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid
CH$NAME: 17beta-[1-Methyl-3-carboxypropyl]-etiocholane-3alpha,12alpha-diol
CH$NAME: 3alpha,12alpha-Dihydroxy-5beta-cholanic acid
CH$NAME: 3alpha,12alpha-Dihydroxy-5beta-cholanoic acid
CH$NAME: 3alpha,12alpha-Dihydroxycholanic acid
CH$NAME: 5beta-Cholanic acid-3alpha,12alpha-diol
CH$NAME: 5beta-Deoxycholic acid
CH$NAME: 7-Deoxycholic acid
CH$NAME: Cholerebic
CH$NAME: Deoxy-cholic acid
CH$NAME: Cholorebic
CH$NAME: Degalol
CH$NAME: Deoxycholatic acid
CH$NAME: Desoxycholic acid
CH$NAME: Droxolan
CH$NAME: Pyrochol
CH$NAME: Septochol
CH$COMPOUND_CLASS: Natural Product; Steroid
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
CH$LINK: CAS 83-44-3
CH$LINK: INCHIKEY KXGVEGMKQFWNSR-LLQZFEROSA-N
CH$LINK: COMPTOX DTXSID0042662

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.255783 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 391.275800

PK$SPLASH: splash10-000x-0008000900-ebb0e6a61bd8f06a21f7
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  345.268800 662044.000000 12
  347.289500 554289.000000 10
  391.275800 54847177.000000 999
  391.465900 819590.000000 15
  391.637000 1330668.000000 24
  391.903300 724956.000000 13
  392.283900 14519539.000000 264
  392.626600 261470.000000 5
  393.293300 2269361.000000 41
  451.297700 1609710.000000 29
  452.298600 510936.000000 9
  454.303700 397702.000000 7
  505.287600 662044.000000 12
  783.583900 44415640.000000 809
  783.826000 565336.000000 10
  784.148900 790421.000000 14
  784.579500 23571983.000000 429
  784.848700 456624.000000 8
  785.575700 7642267.000000 139
  786.599600 1327015.000000 24
  805.579000 731889.000000 13
//

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