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MassBank Record: NU000680

3,7-Dioxo-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -150 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NU000680
RECORD_TITLE: 3,7-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-116-150. 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$NAME: 3,7-Dioxo-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H36O4
CH$EXACT_MASS: 388.26136
CH$SMILES: C(C3(C)4)([H])(CC(=O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(O)=O)[H])=O
CH$IUPAC: InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-19,22H,4-13H2,1-3H3,(H,27,28)/t14-,15+,17-,18+,19+,22+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 85006
CH$LINK: INCHIKEY IOOKJGQHLHXYEF-FFFIEFPASA-N
CH$LINK: LIPIDBANK BBA0136
CH$LINK: PUBCHEM CID:94192

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$SPLASH: splash10-000i-0009130410-9ab1542eb66299f0806a
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  61.97 5 51
  79.94 6 56
  112.98 6 59
  273.23 10 101
  317.21 6 64
  323.03 9 89
  373.88 7 67
  376.15 7 74
  387.25 100 999
  388.25 27 265
  389.27 5 52
  397.26 11 107
  404.22 6 56
  419.28 6 63
  433.53 6 55
  491.89 12 117
  509.57 7 69
  522.49 5 55
  538.15 12 122
  552.16 7 66
  571.91 7 73
  577.25 6 62
  585.02 14 142
  591.84 11 106
  618.83 7 70
  695.14 12 118
  706.71 5 53
  709.13 7 68
  740.66 8 83
  775.53 28 283
  776.54 17 173
  777.54 7 69
  797.50 12 119
  798.52 7 71
  807.54 12 121
  808.56 8 77
  850.02 5 55
  877.95 5 55
  883.46 5 54
  920.76 5 55
  929.94 5 54
  967.21 7 71
//

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