MassBank Record: NU000776



 2-{[(3alpha,5beta,7beta)-3,7-Dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000776
RECORD_TITLE: 2-{[(3alpha,5beta,7beta)-3,7-Dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -30 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-136-30. 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$NAME: 2-{[(3alpha,5beta,7beta)-3,7-Dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid CH$NAME: Tauro 3a,7b-(OH)2-5b-cholanic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C26H45NO6S CH$EXACT_MASS: 499.29676 CH$SMILES: O=S(=O)(O)CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4C[C@@H]3O CH$IUPAC: InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 CH$LINK: CHEMSPIDER 8024531 CH$LINK: INCHIKEY BHTRKEVKTKCXOH-LBSADWJPSA-N CH$LINK: PUBCHEM CID:9848818
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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000
PK$SPLASH: splash10-0002-2200900101-2d3b9d8fd41ccf028beb PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 61.95 7 70 65.76 3 31 68.96 11 106 74.97 6 60 89.00 8 76 90.97 5 51 123.99 8 79 153.02 18 182 170.96 2 23 185.06 3 33 209.06 3 29 212.07 5 45 263.72 2 24 317.02 7 68 325.21 4 44 435.15 3 26 473.73 4 45 475.06 3 31 498.29 100 999 499.29 31 312 558.26 3 25 561.79 3 28 566.29 2 25 626.31 3 31 713.27 4 43 729.66 5 53 742.32 2 21 780.34 7 65 813.95 3 31 817.24 3 27 872.58 3 25 951.27 7 74 959.78 2 25 965.55 6 61 980.57 4 37 984.40 2 20 //