ACCESSION: MSBNK-Nihon_Univ-NU000764
RECORD_TITLE: N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-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-133-120. 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$NAME: N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]glycine
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₆H₄₃NO₆
CH$EXACT_MASS: 465.30904
CH$SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
CH$LINK: CHEMSPIDER 9734
CH$LINK: INCHIKEY RFDAIACWWDREDC-FRVQLJSFSA-N
CH$LINK: PUBCHEM CID:10140
CH$LINK: COMPTOX DTXSID2047436

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$SPLASH: splash10-03k9-3000900001-d5186b0193ce593ef3c6
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  61.92 6 64
  73.96 57 572
  107.49 3 27
  235.22 3 25
  258.29 3 33
  277.46 5 52
  299.15 2 25
  307.18 4 41
  330.24 4 44
  346.24 4 42
  400.29 2 23
  402.31 8 81
  464.29 100 999
  465.30 31 307
  482.31 5 47
  498.29 5 46
  799.39 7 71
  929.61 12 125
  930.64 9 87
//