ACCESSION: MSBNK-Nihon_Univ-NU000581
RECORD_TITLE: 3b,6a-(OH)2-5a-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -30 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-97-30. 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-001l-0007900600-19a90e986defaf42c6e0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  89.53 2 24
  90.03 10 97
  213.09 2 23
  391.29 100 999
  392.31 32 316
  397.85 5 46
  423.35 3 35
  427.28 30 300
  429.30 12 121
  437.30 21 206
  438.34 7 73
  441.99 4 41
  451.32 3 35
  454.32 6 61
  460.84 4 35
  463.74 7 70
  481.33 41 409
  482.36 18 177
  587.47 6 56
  587.96 5 53
  604.42 8 82
  783.61 70 697
  784.62 37 373
  795.09 4 36
  805.63 4 44
  821.69 4 44
  835.41 3 30
  845.13 3 32
  980.28 4 40
  991.37 4 38
  998.62 5 50
//