ACCESSION: MSBNK-Nihon_Univ-NU000763
RECORD_TITLE: N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]glycine; LC-ESI-TOF; MS; NEGATIVE; In source decay -90 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-133-90. 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-03di-1000900001-4a3e11886a03fbae5aec
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  61.92 15 148
  68.93 4 39
  73.96 4 43
  242.79 2 23
  265.15 3 33
  289.52 3 31
  296.25 4 39
  309.16 4 35
  374.54 2 25
  386.29 4 36
  407.30 3 28
  420.35 3 33
  428.14 2 24
  464.29 100 999
  465.30 31 309
  482.31 4 42
  498.30 3 33
  591.23 3 30
  633.24 2 23
  682.31 3 33
  770.79 2 25
  828.55 3 32
  929.62 10 101
  930.64 7 68
//