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MassBank Record: NU000828

Glyco 3a-sulfate-7b-OH-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In-source decay -90 V

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

ACCESSION: NU000828
RECORD_TITLE: Glyco 3a-sulfate-7b-OH-5b-cholanic acid; 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-146-90. 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$NAME: Glyco 3a-sulfate-7b-OH-5b-cholanic acid
CH$NAME: N-((3a,5b,7b)-7-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl)glycine
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C26H43NO8S
CH$EXACT_MASS: 529.27094
CH$SMILES: O=C(O)CNC(=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](OS(=O)(=O)O)C[C@H]4C[C@@H]3O
CH$IUPAC: InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
CH$LINK: CHEMSPIDER 19973535
CH$LINK: INCHIKEY DKXXSIJHWWVNMO-XROMFQGDSA-N
CH$LINK: PUBCHEM CID:21116917

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$SPLASH: splash10-004j-3000390000-d068a6cf19ae4b00bd1a
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  61.97 15 153
  74.01 7 68
  96.95 41 414
  98.95 3 26
  311.17 2 25
  325.19 3 28
  329.14 7 74
  355.16 3 34
  448.30 46 456
  449.31 15 149
  450.32 2 25
  453.23 5 45
  471.24 8 82
  472.26 3 28
  528.26 100 999
  529.26 31 305
  530.26 10 103
  531.28 3 33
  550.24 24 240
  551.25 8 76
  552.25 4 39
//

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