ACCESSION: MSBNK-Nihon_Univ-NU000819
RECORD_TITLE: Glyco 3a-sulfate-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-144-120. 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$NAME: Glyco 3a-sulfate-5b-cholanic acid
CH$NAME: N-[(3a,5b)-24-Oxo-3-(sulfooxy)cholan-24-yl]glycine
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₆H₄₃NO₇S
CH$EXACT_MASS: 513.27602
CH$SMILES: O=C(O)CNC(=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$IUPAC: InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1
CH$LINK: CHEMSPIDER 65188
CH$LINK: INCHIKEY FHXBAFXQVZOILS-OETIFKLTSA-N
CH$LINK: PUBCHEM CID:72222

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$SPLASH: splash10-001k-9000430000-bb528920ad28aaad3cf7
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  74.02 35 352
  79.95 7 72
  96.95 100 999
  98.95 6 59
  388.32 4 43
  432.30 56 559
  433.31 18 175
  434.32 3 31
  512.26 12 121
  513.27 4 41
  534.24 26 255
  535.24 8 76
  536.25 2 25
//