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MassBank Record: NU000845

3alpha-Sulfatolithocholyltaurine; LC-ESI-TOF; MS; NEGATIVE; In-source decay -150 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NU000845
RECORD_TITLE: 3alpha-Sulfatolithocholyltaurine; LC-ESI-TOF; MS; NEGATIVE; In-source decay -150 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-149-150. 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-000t-9000330000-2bf6c765e56ae1117a28
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  80.95 7 72
  81.94 7 65
  96.95 100 999
  98.95 6 61
  106.97 6 55
  124.00 3 34
  337.20 2 21
  448.29 2 22
  465.29 7 68
  482.29 33 332
  483.29 11 108
  562.25 9 90
  584.23 25 251
  585.23 8 84
  654.11 3 30
  670.49 2 23
  684.35 3 34
  832.34 6 56
  882.70 3 26
  897.89 2 24
//

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