ACCESSION: MSBNK-Nihon_Univ-NU000749
RECORD_TITLE: N-[(3a,5b,7a)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine; LC-ESI-TOF; MS; NEGATIVE; In source decay -120 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-130-120. 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$NAME: N-[(3a,5b,7a)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine
CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-006t-5000900010-1bc9a49b820c945ee404
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  61.98 4 41
  74.02 75 745
  75.02 2 24
  84.04 2 20
  386.31 9 87
  387.32 3 27
  404.32 3 26
  448.30 100 999
  449.30 31 312
  450.31 8 76
  505.33 2 24
  897.62 11 114
  898.63 7 73
  899.65 4 41
//