MassBank Record: MSBNK-EPA-ENTACT_AGILENT000909

Lithocholic acid; ESI-QTOF; MS2; CE: 20; [M-H]-

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ACCESSION: MSBNK-EPA-ENTACT_AGILENT000909
RECORD_TITLE: Lithocholic acid; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

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CH$NAME: Lithocholic acid
CH$NAME: DTXSID6020779
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₄₀O₃
CH$EXACT_MASS: 376.2977451429
CH$SMILES: CC(CCC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC21C
CH$IUPAC: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)
CH$LINK: CAS 434-13-9
CH$LINK: INCHIKEY SMEROWZSTRWXGI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9903

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AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

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MS$FOCUSED_ION: PRECURSOR_M/Z 375.2904686912
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

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PK$SPLASH: splash10-004i-0009000000-920ee60f4d3a697852a6
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  375.290469 100.000002 999
//