MassBank Record: SM815506



 Pyrrol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM815506
RECORD_TITLE: Pyrrol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8155

CH$NAME: Pyrrol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C4H5N CH$EXACT_MASS: 67.04220 CH$SMILES: N1C=CC=C1 CH$IUPAC: InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H CH$LINK: CAS 109-97-7 CH$LINK: CHEBI 19203 CH$LINK: KEGG C19907 CH$LINK: PUBCHEM CID:8027 CH$LINK: INCHIKEY KAESVJOAVNADME-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7736
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.915 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 117.0909 MS$FOCUSED_ION: PRECURSOR_M/Z 68.0495 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-014i-9000000000-510c084e3c928fa514ae PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0024 C3HO+ 1 53.0022 3.93 68.0496 C4H6N+ 1 68.0495 1.27 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 53.0024 6347.9 2 68.0496 2177870 999 //