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MassBank Record: KO001717

Pyrrole 2-carboxylic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001717
RECORD_TITLE: Pyrrole 2-carboxylic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-014i-9000000000-7adfc180c9cd0187ef50
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  40.100 103960.5 29
  46.100 29703.0 8
  66.000 3554459.0 999
  78.600 74257.5 21
  79.800 19802.0 6
//

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