ACCESSION: MSBNK-Eawag-EQ01164905
RECORD_TITLE: Aniracetam; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-000i-2900000000-5d313aab6d06532601ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.14
  77.0385 C6H5+ 1 77.0386 -0.4
  79.0543 C6H7+ 1 79.0542 0.7
  92.0256 C6H4O+ 1 92.0257 -1.21
  95.0491 C6H7O+ 1 95.0491 -0.17
  107.0491 C7H7O+ 1 107.0491 -0.26
  125.0596 C7H9O2+ 1 125.0597 -0.96
  135.044 C8H7O2+ 1 135.0441 -0.77
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  53.0385 1395942.6 14
  77.0385 15300221 160
  79.0543 3327790.8 34
  92.0256 5157232 54
  95.0491 4859797 51
  107.0491 9168889 96
  125.0596 5628914.5 59
  135.044 95174048 999
//