ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
CH$LINK: COMPTOX DTXSID5021910

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//