ACCESSION: MSBNK-Nihon_Univ-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$SPLASH: splash10-0002-2100900101-0d23d26783b9376e5c72
PK$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
//