ACCESSION: MSBNK-Nihon_Univ-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
//