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MassBank Record: NU000857

3a-Sulfooxy-12a-hydroxy-5b-cholan-24-oyl-taurine; LC-ESI-TOF; MS; NEGATIVE; In-source decay -60 V

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

ACCESSION: NU000857
RECORD_TITLE: 3a-Sulfooxy-12a-hydroxy-5b-cholan-24-oyl-taurine; LC-ESI-TOF; MS; NEGATIVE; In-source decay -60 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-152-60. 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$NAME: 3a-Sulfooxy-12a-hydroxy-5b-cholan-24-oyl-taurine
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C26H45NO9S2
CH$EXACT_MASS: 579.25357
CH$SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C
CH$IUPAC: InChI=1S/C26H45NO9S2/c1-16(4-9-24(29)27-12-13-37(30,31)32)20-7-8-21-19-6-5-17-14-18(36-38(33,34)35)10-11-25(17,2)22(19)15-23(28)26(20,21)3/h16-23,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
CH$LINK: INCHIKEY UCVGCHGIKFWAGH-VAYUFCLWSA-N
CH$LINK: PUBCHEM CID:21252302

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-000i-0090000000-9196329e99a6cf0ae424
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  288.61 100 999
  290.12 4 38
  481.29 2 21
  600.23 3 30
//

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