ACCESSION: MSBNK-Nihon_Univ-NU000853
RECORD_TITLE: Tauroursodeoxycholate-3-sulfate; LC-ESI-TOF; MS; NEGATIVE; In-source decay -90 V
DATE: 2018.02.26
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-151-90. 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$NAME: Tauroursodeoxycholate-3-sulfate
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₆H₄₅NO₉S₂
CH$EXACT_MASS: 579.25357
CH$SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C
CH$IUPAC: InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(36-38(33,34)35)14-17(25)15-22(24)28/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
CH$LINK: INCHIKEY GLVWZDCWCRWVFM-LBSADWJPSA-N
CH$LINK: PUBCHEM CID:101931089

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$SPLASH: splash10-000t-9000500000-835c562a5e62fc7fd437
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  61.98 3 31
  80.96 9 87
  96.95 100 999
  98.95 6 57
  288.61 11 105
  329.14 7 74
  369.17 2 21
  426.22 6 64
  427.24 2 20
  480.27 39 390
  481.28 13 131
  498.29 7 73
  499.28 2 22
  578.25 2 23
  597.21 4 44
  600.23 4 41
  967.82 2 22
//