ACCESSION: MSBNK-Eawag-EQ01164909
RECORD_TITLE: Aniracetam; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2024.01.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11649

CH$NAME: Aniracetam
CH$NAME: 1-(4-methoxybenzoyl)pyrrolidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃NO₃
CH$EXACT_MASS: 219.089543276
CH$SMILES: COC1=CC=C(C=C1)C(=O)N2CCCC2=O
CH$IUPAC: InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3
CH$LINK: CHEBI 47943
CH$LINK: PUBCHEM CID:2196
CH$LINK: INCHIKEY ZXNRTKGTQJPIJK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2111

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49-246
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.731 min

MS$FOCUSED_ION: BASE_PEAK 220.0966
MS$FOCUSED_ION: PRECURSOR_M/Z 220.0968
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 3.11.2

PK$SPLASH: splash10-03di-9000000000-8c0e10459738ab86d155
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.37
  51.0229 C4H3+ 1 51.0229 -0.74
  53.0385 C4H5+ 1 53.0386 -2.37
  54.0464 C4H6+ 1 54.0464 0.86
  63.0229 C5H3+ 1 63.0229 -0.43
  64.0307 C5H4+ 1 64.0308 -0.41
  77.0386 C6H5+ 1 77.0386 0
  81.0338 C5H5O+ 1 81.0335 3.26
  92.0257 C6H4O+ 1 92.0257 0.2
  95.0491 C6H7O+ 1 95.0491 -0.65
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  50.015 1901454.1 64
  51.0229 18945744 638
  53.0385 1352956.9 45
  54.0464 1102909 37
  63.0229 29627404 999
  64.0307 17992294 606
  77.0386 10441464 352
  81.0338 419216.8 14
  92.0257 14102620 475
  95.0491 3113651.5 104
//