ACCESSION: MSBNK-Nihon_Univ-NU000727
RECORD_TITLE: 3,12-Dioxo-5a-cholan-24-oic acid; 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: BA-126-60. 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$NAME: 3,12-Dioxo-5a-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₃₆O₄
CH$EXACT_MASS: 388.26135
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(=O)C4)C)C
CH$IUPAC: InChI=1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-20H,4-13H2,1-3H3,(H,27,28)/t14-,15+,17+,18-,19+,20+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4447003
CH$LINK: INCHIKEY XNTYYYINMGRBQW-ZSZPYHQRSA-N
CH$LINK: LIPIDBANK BBA00139
CH$LINK: PUBCHEM CID:5283915

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$SPLASH: splash10-00kr-9005100300-9d73f470e1dd39b427d1
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  61.97 20 197
  68.98 100 999
  87.00 3 30
  89.01 76 759
  90.01 2 22
  93.03 6 60
  96.95 13 131
  112.98 11 108
  128.03 3 27
  212.08 3 27
  255.24 3 34
  265.15 5 51
  309.18 2 24
  311.18 5 46
  325.19 4 41
  339.21 3 34
  387.25 91 909
  388.25 26 255
  389.28 5 47
  419.28 11 112
  420.29 6 62
  423.24 4 41
  425.24 2 23
  499.27 2 23
  775.52 45 445
  776.53 25 248
  777.53 10 99
  807.55 7 74
  808.56 5 49
//