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MassBank Record: KO001718

Pyrrole 2-carboxylic 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: KO001718
RECORD_TITLE: Pyrrole 2-carboxylic 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 P112

CH$NAME: Pyrrole 2-carboxylate
CH$NAME: Pyrrole-2-carboxylate
CH$NAME: Pyrrole 2-carboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H5NO2
CH$EXACT_MASS: 111.03203
CH$SMILES: C1=CNC(=C1)C(=O)O
CH$IUPAC: InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
CH$LINK: KEGG C05942
CH$LINK: PUBCHEM SID:8227
CH$LINK: INCHIKEY WRHZVMBBRYBTKZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50212813

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$FOCUSED_ION: PRECURSOR_M/Z 110
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-9000000000-d947b1d957c2f6581e1f
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  39.400 64356.5 78
  40.000 153465.5 185
  49.700 24752.5 30
  62.800 74257.5 90
  65.900 826733.5 999
  78.900 64356.5 78
//

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