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MassBank Record: NU000691

3,7,12-Trioxo-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -30 V

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

ACCESSION: NU000691
RECORD_TITLE: 3,7,12-Trioxo-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -30 V
DATE: 2018.02.26
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-119-30. 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$NAME: 3,7,12-Trioxo-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H34O5
CH$EXACT_MASS: 402.24063
CH$SMILES: O=C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O
CH$IUPAC: InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 6422
CH$LINK: INCHIKEY OHXPGWPVLFPUSM-KLRNGDHRSA-N
CH$LINK: LIPIDBANK BBA0106
CH$LINK: PUBCHEM CID:11869222
CH$LINK: COMPTOX DTXSID2022888

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$SPLASH: splash10-03di-7900310010-340ce674b5251947122d
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  59.00 5 49
  61.97 11 109
  68.98 38 375
  74.99 9 86
  89.01 14 137
  96.95 4 35
  112.97 100 999
  212.08 2 23
  401.24 15 145
  402.25 5 46
  433.27 6 58
  437.22 4 39
  447.25 4 37
  491.27 2 20
  515.24 12 117
  516.24 5 55
  547.26 2 22
  803.49 9 87
  804.50 5 50
  835.53 4 40
  836.53 2 23
//

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