ACCESSION: MSBNK-Nihon_Univ-NU000829
RECORD_TITLE: Glyco 3a-sulfate-7b-OH-5b-cholanic acid; 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-146-120. 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$NAME: Glyco 3a-sulfate-7b-OH-5b-cholanic acid
CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-0002-9000840000-46498960f4ad25489ad0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  61.97 4 45
  74.01 53 525
  79.94 5 53
  96.95 80 795
  98.94 5 49
  183.01 3 34
  386.31 5 49
  404.32 3 25
  448.30 100 999
  449.30 30 303
  450.31 7 75
  471.24 4 44
  528.26 20 202
  529.26 6 64
  530.27 3 25
  550.24 27 272
  551.25 8 85
  552.25 4 42
//