ACCESSION: MSBNK-Nihon_Univ-NU000685
RECORD_TITLE: 3,12-Dioxo-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -150 V
DATE: 2018.03.05
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-117-150. 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$NAME: 3,12-Dioxo-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₃₆O₄
CH$EXACT_MASS: 388.26136
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4=O)([H])CCC(C3(C)2)([H])CC(=O)CC2)[H]
CH$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$LINK: CHEMSPIDER 85057
CH$LINK: INCHIKEY XNTYYYINMGRBQW-ZEZONBOOSA-N
CH$LINK: LIPIDBANK BBA0138
CH$LINK: PUBCHEM CID:94248
CH$LINK: COMPTOX DTXSID70183753

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$SPLASH: splash10-002r-2209211612-44f1195e3176af285d87
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  61.97 9 86
  69.02 11 111
  79.94 16 160
  96.95 7 73
  119.04 13 129
  183.01 31 315
  277.38 5 51
  325.24 5 51
  343.26 6 58
  380.22 6 63
  387.25 100 999
  388.25 24 241
  413.34 7 65
  423.24 5 52
  460.14 9 93
  489.40 6 60
  499.50 6 58
  514.28 5 53
  522.75 6 57
  553.21 6 56
  601.12 5 55
  667.47 6 60
  687.70 9 91
  713.49 11 114
  749.86 11 113
  764.44 10 101
  775.53 31 308
  776.54 17 171
  797.49 13 128
  798.53 8 78
  812.50 5 50
  870.64 6 61
  890.30 7 71
  901.77 18 177
  904.95 6 63
  947.28 6 64
  949.62 5 52
  957.80 6 58
//