MassBank Record: MSBNK-Keio_Univ-KO001716
ACCESSION: MSBNK-Keio_Univ-KO001716
RECORD_TITLE: Pyrrole 2-carboxylic acid; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 110
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-9000000000-bd5aa8d6918fc5699127
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
46.100 89109.0 12
62.600 19802.0 3
66.200 7193076.5 999
78.900 39604.0 6
79.200 24752.5 3
80.000 39604.0 6
81.300 44554.5 6
110.000 782179.0 109
//
system version 2.2.8-SNAPSHOT