ACCESSION: MSBNK-Nihon_Univ-NU000675
RECORD_TITLE: 3,6-Dioxo-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -150 V
DATE: 2018.03.01
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-115-150. 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$NAME: 3,6-Dioxo-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₃₆O₄
CH$EXACT_MASS: 388.26136
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4)([H])CC(C(C3(C)2)([H])CC(=O)CC2)=O)[H]
CH$IUPAC: InChI=1S/C24H36O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14,16-20H,4-13H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,20+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 83996
CH$LINK: INCHIKEY AWINBLVINXVKTE-FSILYXOFSA-N
CH$LINK: LIPIDBANK BBA0134
CH$LINK: PUBCHEM CID:93044
CH$LINK: COMPTOX DTXSID50988364

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-000i-1029510000-e10ca9f219f8554cb7bd
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  61.97 8 83
  67.89 6 59
  69.02 5 51
  79.94 10 97
  96.95 10 100
  109.05 7 70
  160.60 6 62
  193.93 6 55
  274.80 8 83
  287.42 6 57
  296.12 6 58
  299.22 24 240
  305.71 17 167
  324.27 8 84
  354.20 9 89
  364.24 5 51
  367.12 11 113
  387.26 100 999
  388.25 24 237
  389.28 5 54
  401.33 7 70
  406.43 7 68
  409.25 8 76
  419.29 14 144
  431.29 12 116
  433.34 5 51
  450.26 6 59
  467.18 6 57
  477.74 6 56
  485.23 15 150
  489.42 8 78
  491.90 5 53
  494.55 5 51
  503.27 10 98
  523.34 7 67
  558.40 6 59
  563.40 5 50
  598.41 9 85
  618.93 7 70
//