ACCESSION: MSBNK-Nihon_Univ-NU000854
RECORD_TITLE: Tauroursodeoxycholate-3-sulfate; LC-ESI-TOF; MS; NEGATIVE; In-source decay -120 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-151-120. 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-0002-9000200000-053c268209655f778625
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  80.96 9 92
  81.95 4 37
  96.95 100 999
  98.95 6 58
  106.97 8 79
  124.00 4 41
  288.61 3 27
  329.14 2 22
  426.22 3 31
  480.27 13 133
  481.29 4 39
  498.29 12 116
  499.28 3 29
  578.25 3 26
  600.23 6 60
  601.23 2 20
//