MassBank Record: KO001589

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Propionic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001589
RECORD_TITLE: Propionic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P024

CH$NAME: Propionate
CH$NAME: Propanoic acid
CH$NAME: Propionic acid
CH$NAME: Propanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H6O2
CH$EXACT_MASS: 74.03678
CH$SMILES: CCC(O)=O
CH$IUPAC: InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
CH$LINK: CAS 79-09-4
CH$LINK: CHEBI 30768
CH$LINK: CHEMPDB PPI
CH$LINK: KEGG C00163
CH$LINK: NIKKAJI J1.963A
CH$LINK: PUBCHEM SID:3463
CH$LINK: INCHIKEY XBDQKXXYIPTUBI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8025961

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 73
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-9000000000-d0c93844dbfaed791bb0
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  72.300 14851.5 999
//