ACCESSION: MSBNK-Nihon_Univ-NU000585
RECORD_TITLE: 3b,6a-(OH)2-5a-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -150 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-97-150. 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$NAME: 3b,6a-(OH)2-5a-cholanic acid
CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-0006-7009614312-27ecb448a510bc593fc3
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  61.98 59 585
  79.95 25 249
  96.96 27 270
  391.29 100 999
  392.31 31 312
  400.03 17 168
  411.14 15 148
  427.28 27 269
  449.26 12 118
  454.31 16 155
  489.51 12 116
  504.49 15 147
  512.24 11 107
  636.24 11 110
  653.32 11 108
  667.11 12 120
  674.72 14 141
  682.19 11 110
  687.00 10 101
  713.63 13 130
  720.35 11 111
  752.12 11 108
  783.62 17 173
  805.60 16 159
  863.60 11 112
  908.02 16 162
  957.29 11 114
  978.43 13 132
//