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MassBank Record: NU000558

3a,6a,7b,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; In-source decay -90 V

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

ACCESSION: NU000558
RECORD_TITLE: 3a,6a,7b,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; In-source decay -90 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-92-90. 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$NAME: 3a,6a,7b,12a-Tetrahydroxy-5b-cholan-24-oic acid
CH$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$LINK: CHEMSPIDER 4446986
CH$LINK: INCHIKEY COCMFMBNEAMQMA-FOKRCTQASA-N
CH$LINK: LIPIDBANK BBA0119
CH$LINK: PUBCHEM CID:5283898

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-02mi-7000900030-75d16f42b6970e816e3e
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  61.97 100 999
  68.98 98 978
  112.98 14 138
  325.19 8 77
  423.27 100 997
  424.29 31 312
  459.25 50 497
  460.26 13 134
  461.25 16 160
  470.76 8 76
  478.64 8 75
  481.25 14 139
  497.90 11 105
  511.42 9 95
  519.22 10 99
  643.45 7 65
  669.56 11 109
  720.25 8 81
  774.95 8 84
  829.58 10 101
  830.57 6 64
  836.08 9 87
  847.59 24 237
  848.59 14 141
  861.83 7 69
  883.56 12 124
  884.57 6 65
  885.55 7 68
  923.43 7 73
  943.87 8 76
  948.58 8 78
//

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