MassBank Record: NU000788



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

ACCESSION: 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
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$SPLASH: splash10-03xr-3220190000-728ac118455cab70c518 PK$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 //