ACCESSION: MSBNK-Nihon_Univ-NU000788
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 -90 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-138-90. 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$NAME: 2-{[(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-03xr-3220190000-d3d6b749218296b5e871
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  65.50 2 21
  69.99 2 24
  80.97 36 362
  81.97 4 41
  82.97 4 42
  85.12 3 31
  101.67 2 24
  102.97 2 24
  112.98 7 71
  144.88 2 21
  175.96 8 76
  176.96 7 73
  181.75 5 53
  196.96 2 23
  240.59 2 22
  255.82 4 41
  268.95 34 338
  321.08 2 21
  354.36 3 27
  425.08 7 71
  433.66 3 27
  438.27 3 33
  452.25 2 24
  472.45 9 93
  514.28 100 999
  515.29 32 317
  550.98 6 64
  642.80 5 51
  704.38 4 41
  708.77 3 31
  741.24 2 24
  745.05 4 44
  806.17 4 36
  837.18 2 20
  843.60 2 24
  919.80 3 28
  960.30 3 32
  985.65 2 20
  995.60 3 30
//