ACCESSION: MSBNK-Eawag-EQ01164906
RECORD_TITLE: Aniracetam; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-002r-9700000000-5d8d862c5c65e730fe20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.75
  53.0385 C4H5+ 1 53.0386 -0.79
  64.0307 C5H4+ 1 64.0308 -0.41
  77.0385 C6H5+ 1 77.0386 -0.7
  79.0542 C6H7+ 1 79.0542 -0.27
  92.0256 C6H4O+ 1 92.0257 -0.46
  94.0414 C6H6O+ 1 94.0413 1.36
  95.0491 C6H7O+ 1 95.0491 -0.33
  107.0491 C7H7O+ 1 107.0491 -0.75
  125.0597 C7H9O2+ 1 125.0597 -0.04
  135.0441 C8H7O2+ 1 135.0441 0.59
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  51.023 693569.4 16
  53.0385 2798669.2 64
  64.0307 635952.3 14
  77.0385 31650902 730
  79.0542 5334325 123
  92.0256 15149625 349
  94.0414 751484.4 17
  95.0491 9662514 222
  107.0491 8554840 197
  125.0597 6087008 140
  135.0441 43297652 999
//