ACCESSION: MSBNK-Nihon_Univ-NU000787
RECORD_TITLE: 2-{[(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -60 V
DATE: 2018.02.21
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-138-60. 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$NAME: 2-{[(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
CH$NAME: Tauro 3a,7a,12a-(OH)3-5b-cholanoic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₆H₄₅NO₇S
CH$EXACT_MASS: 515.29167
CH$SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
CH$LINK: CHEMSPIDER 6423
CH$LINK: INCHIKEY WBWWGRHZICKQGZ-HZAMXZRMSA-N
CH$LINK: PUBCHEM CID:6675
CH$LINK: COMPTOX DTXSID00883259

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$SPLASH: splash10-03di-0014090000-58945f24da0e597e578e
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  174.96 6 62
  196.96 3 30
  269.96 9 90
  284.93 2 21
  290.95 6 63
  350.82 3 30
  353.70 2 23
  362.94 52 519
  394.90 2 25
  396.89 5 46
  440.32 3 30
  486.19 3 28
  514.28 100 999
  515.29 32 315
  556.90 3 25
  603.53 9 92
  728.55 3 28
  870.23 3 31
  905.08 4 43
  916.25 2 21
//