ACCESSION: MSBNK-Eawag-EQ01164907
RECORD_TITLE: Aniracetam; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-004l-9000000000-1d7219bb0f11bfff278d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.19
  53.0385 C4H5+ 1 53.0386 -0.57
  63.0229 C5H3+ 1 63.0229 -0.37
  64.0307 C5H4+ 1 64.0308 -1
  77.0385 C6H5+ 1 77.0386 -0.6
  79.0541 C6H7+ 1 79.0542 -1.52
  81.0335 C5H5O+ 1 81.0335 0.34
  92.0256 C6H4O+ 1 92.0257 -0.38
  94.0413 C6H6O+ 1 94.0413 -0.18
  95.0491 C6H7O+ 1 95.0491 -0.41
  107.0491 C7H7O+ 1 107.0491 -0.11
  125.0598 C7H9O2+ 1 125.0597 0.51
  135.044 C8H7O2+ 1 135.0441 -0.2
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.0229 5741902.5 141
  53.0385 3731391.2 91
  63.0229 2375062.2 58
  64.0307 4958436.5 121
  77.0385 40660872 999
  79.0541 3172111.2 77
  81.0335 440397.4 10
  92.0256 36205760 889
  94.0413 634651.9 15
  95.0491 11665728 286
  107.0491 2515783 61
  125.0598 1902256.6 46
  135.044 5042649.5 123
//