MassBank Record: MSBNK-EPA-ENTACT_AGILENT000593

2-Acetylpyrrole; ESI-QTOF; MS2; CE: 40; [M-H]-

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ACCESSION: MSBNK-EPA-ENTACT_AGILENT000593
RECORD_TITLE: 2-Acetylpyrrole; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

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CH$NAME: 2-Acetylpyrrole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₇NO
CH$EXACT_MASS: 109.052763853
CH$SMILES: CC(=O)C1=CC=CN1
CH$IUPAC: InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
CH$LINK: CAS 1072-83-9
CH$LINK: INCHIKEY IGJQUJNPMOYEJY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14079

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AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

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MS$FOCUSED_ION: PRECURSOR_M/Z 108.0454874013
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

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PK$SPLASH: splash10-03xr-9000000000-6b42aafd05e0283ded3f
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  39.011448 6.65837 66
  39.024024 31.248492 312
  40.019273 27.483886 274
  40.031849 1.184619 11
  41.003288 19.717375 196
  49.008374 2.05767 20
  64.019273 100.000001 999
  65.027098 16.290791 162
  66.034923 64.1191 640
//