MassBank Record: NU000742

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N-(3a-Hydroxy-5b-cholan-24-oyl)-glycine; LC-ESI-TOF; MS; NEGATIVE; in source decay -60 V

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

ACCESSION: NU000742
RECORD_TITLE: N-(3a-Hydroxy-5b-cholan-24-oyl)-glycine; LC-ESI-TOF; MS; NEGATIVE; in source decay -60 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: 1 microL of the bile acid in MeOH solution was flow injected. Sampling interval was 1 Hz.
COMMENT: BA-129-60. In-source decay
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$NAME: Glycolithocholic acid
CH$NAME: N-(3a-Hydroxy-5b-cholan-24-oyl)-glycine
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C26H43NO4
CH$EXACT_MASS: 433.3192099999999982173903845250606536865234375
CH$SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
CH$IUPAC: InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1
CH$LINK: CHEMSPIDER 103116
CH$LINK: COMPTOX DTXSID00963828
CH$LINK: INCHIKEY XBSQTYHEGZTYJE-OETIFKLTSA-N
CH$LINK: PUBCHEM CID:115245

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-00lr-3100900040-2b2773e0e142f57d5509
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  61.98 11 110
  68.99 44 444
  112.98 28 275
  416.31 4 43
  432.31 100 999
  433.30 30 303
  434.31 7 72
  546.30 5 53
  849.65 4 35
  850.65 2 21
  865.62 36 356
  866.63 21 205
  867.63 7 69
//