ACCESSION: MSBNK-Nihon_Univ-NU000843
RECORD_TITLE: 3alpha-Sulfatolithocholyltaurine; 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-149-90. 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$NAME: 3alpha-Sulfatolithocholyltaurine
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₆H₄₅NO₈S₂
CH$EXACT_MASS: 563.25866
CH$SMILES: O=S(=O)(O)CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O
CH$IUPAC: InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
CH$LINK: CHEMSPIDER 389078
CH$LINK: INCHIKEY HSNPMXROZIQAQD-GBURMNQMSA-N
CH$LINK: PUBCHEM CID:440071
CH$LINK: COMPTOX DTXSID00934710

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$SPLASH: splash10-0002-9000600000-89478ec5c84e0a52acf5
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  61.97 3 27
  80.95 9 90
  81.94 2 21
  96.95 100 999
  98.94 6 57
  106.97 11 111
  280.61 12 122
  313.15 8 84
  410.23 7 66
  464.28 39 393
  465.28 11 111
  482.29 20 199
  483.29 5 54
  562.25 6 57
  563.26 2 20
  584.24 5 46
//