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MassBank Record: NU000555

3a,6b,7b,12a-(OH)4-5b-cholanic 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)

ACCESSION: NU000555
RECORD_TITLE: 3a,6b,7b,12a-(OH)4-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In-source decay -150 V
DATE: 2018.03.06
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-91-150. 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$NAME: 3a,6b,7b,12a-(OH)4-5b-cholanic acid
CH$NAME: 3a,6b,7b,12a-Tetrahydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H40O6
CH$EXACT_MASS: 424.28249
CH$SMILES: C(C23[H])(O)C(C(C(C2([H])CC(C(C([H])(C(C)CCC(O)=O)4)(C3([H])CC4)C)O)(C)1)([H])CC(O)CC1)O
CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446988
CH$LINK: INCHIKEY COCMFMBNEAMQMA-KREOYVNCSA-N
CH$LINK: LIPIDBANK BBA0121
CH$LINK: PUBCHEM CID:5283900

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$SPLASH: splash10-00di-0001900040-2b7c45a7587690a56565
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  57.02 2 23
  61.97 5 50
  217.15 4 43
  303.23 4 37
  309.21 2 21
  325.23 2 24
  341.24 11 112
  342.25 2 23
  359.25 4 36
  423.25 100 999
  424.26 32 316
  425.28 5 53
  459.23 17 170
  460.25 5 49
  461.23 6 59
  481.24 4 36
  486.26 5 50
  847.54 23 233
  848.54 13 130
  849.56 5 51
  869.52 15 151
  870.53 9 89
  871.54 3 32
  883.53 5 47
  884.54 2 25
  885.52 3 27
//

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