ACCESSION: MSBNK-Nihon_Univ-NU000834
RECORD_TITLE: N-[(3a,5b,12a)-12-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine; 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-147-120. 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$NAME: N-[(3a,5b,12a)-12-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₆H₄₃NO₈S
CH$EXACT_MASS: 529.27093
CH$SMILES: C1C[C@@H](OS(=O)(=O)O)C[C@@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(=O)O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]12C
CH$IUPAC: InChI=1S/C26H43NO8S/c1-15(4-9-23(29)27-14-24(30)31)19-7-8-20-18-6-5-16-12-17(35-36(32,33)34)10-11-25(16,2)21(18)13-22(28)26(19,20)3/h15-22,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
CH$LINK: CHEMSPIDER 58827480
CH$LINK: INCHIKEY QJZCNFGUZPMYAX-BUXLTGKBSA-N
CH$LINK: PUBCHEM CID:101602538

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$SPLASH: splash10-0002-8000950000-bcadd70127917a5c24d0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  61.97 4 42
  74.01 42 419
  79.94 6 64
  96.95 92 916
  98.94 5 55
  402.31 2 25
  404.32 8 78
  405.32 2 21
  448.30 100 999
  449.30 30 303
  450.31 8 75
  528.26 19 186
  529.26 6 59
  530.27 2 22
  550.24 40 396
  551.25 13 126
  552.25 5 46
//