MassBank Record: NU000790



 2-{[(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -150 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000790
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 -150 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-138-150. 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000
PK$SPLASH: splash10-03di-1110090000-746adcb3579a879e7385 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 79.95 13 131 80.96 6 60 84.29 2 22 106.97 7 66 110.65 2 21 124.00 11 108 188.05 4 36 212.88 2 20 238.36 5 54 268.04 2 24 279.69 3 29 284.96 3 27 295.89 4 36 322.45 6 57 326.91 3 31 359.38 4 44 410.38 2 21 492.02 3 30 507.31 2 21 514.28 100 999 515.29 32 319 600.36 3 29 620.75 3 32 //