ACCESSION: MSBNK-Nihon_Univ-NU000746
RECORD_TITLE: N-[(3a,5b,7a)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine; LC-ESI-TOF; MS; NEGATIVE; In source decay -30 V
DATE: 2018.02.20
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-130-30. 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$NAME: N-[(3a,5b,7a)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine
CH$NAME: Glycochenodeoxycholic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₆H₄₃NO₅
CH$EXACT_MASS: 449.31412
CH$SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
CH$IUPAC: InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
CH$LINK: CHEMSPIDER 12027
CH$LINK: INCHIKEY GHCZAUBVMUEKKP-GYPHWSFCSA-N
CH$LINK: PUBCHEM CID:12544

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-0002-1000910040-98784322eccb82168e7a
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  61.98 19 187
  68.99 7 70
  89.02 7 70
  112.98 17 170
  448.30 100 999
  449.31 31 312
  450.31 6 64
  484.28 27 272
  485.29 9 89
  486.29 11 108
  487.29 3 30
  511.31 7 70
  512.32 5 46
  562.30 7 68
  563.31 4 41
  897.62 55 550
  898.62 34 342
  899.64 12 121
  900.66 4 40
//