MassBank Record: KO001625

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Propiolic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO001625
RECORD_TITLE: Propiolic acid; LC-ESI-QQ; MS2; CE:10 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 P040

CH$NAME: Propiolate
CH$NAME: Acetylenemonocarboxylate
CH$NAME: Propiolic acid
CH$NAME: Propynoate
CH$NAME: Acetylenecarboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H2O2
CH$EXACT_MASS: 70.005480000000005702531780116260051727294921875
CH$SMILES: C#CC(O)=O
CH$IUPAC: InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)
CH$LINK: CAS 471-25-0
CH$LINK: CHEBI 15364
CH$LINK: COMPTOX DTXSID6060050
CH$LINK: INCHIKEY UORVCLMRJXCDCP-UHFFFAOYSA-N
CH$LINK: KEGG C00804
CH$LINK: NIKKAJI J5.941B
CH$LINK: PUBCHEM SID:4062

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 69
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-9000000000-f647da344adbdf7bfb1b
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  69.000 1618813.5 999
//