ACCESSION: MSBNK-Nihon_Univ-NU000753
RECORD_TITLE: N-[(3alpha,5beta,7beta)-3,7-Dihydroxy-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-131-90. 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$NAME: N-[(3alpha,5beta,7beta)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₆H₄₃NO₅
CH$EXACT_MASS: 449.31412
CH$SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
CH$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$LINK: CHEMSPIDER 19973534
CH$LINK: INCHIKEY GHCZAUBVMUEKKP-XROMFQGDSA-N
CH$LINK: PUBCHEM CID:12310288

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$SPLASH: splash10-0002-4131901200-0255d6486b6be22c9b3d
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  61.93 38 383
  64.92 6 61
  68.94 8 78
  73.97 12 124
  96.92 4 44
  102.06 4 42
  121.56 4 43
  140.98 7 66
  152.98 9 94
  184.04 4 43
  203.36 4 42
  212.07 6 58
  248.96 6 60
  256.09 8 80
  274.99 6 64
  284.09 7 68
  296.06 13 131
  300.66 4 43
  365.25 8 85
  370.12 4 43
  381.01 7 69
  433.17 7 70
  448.30 100 999
  449.31 29 288
  470.30 4 44
  625.64 5 54
  687.48 11 107
  742.75 40 404
  866.83 13 130
//