ACCESSION: MSBNK-Eawag-EQ01164908
RECORD_TITLE: Aniracetam; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0iml-9000000000-5861f959bdcca50e5e35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 2.6
  51.0229 C4H3+ 1 51.0229 -0.59
  53.0386 C4H5+ 1 53.0386 0.44
  54.0464 C4H6+ 1 54.0464 0.15
  63.0229 C5H3+ 1 63.0229 -0.19
  64.0307 C5H4+ 1 64.0308 -0.29
  77.0386 C6H5+ 1 77.0386 0.1
  79.0541 C6H7+ 1 79.0542 -1.91
  81.0337 C5H5O+ 1 81.0335 2.32
  92.0257 C6H4O+ 1 92.0257 0.2
  95.0491 C6H7O+ 1 95.0491 -0.57
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0152 1030812.9 35
  51.0229 15881759 541
  53.0386 2284752.5 77
  54.0464 1092057.4 37
  63.0229 13387456 456
  64.0307 16435784 560
  77.0386 26303236 897
  79.0541 576524.8 19
  81.0337 631503.4 21
  92.0257 29293862 999
  95.0491 6998118 238
//