ACCESSION: MSBNK-Antwerp_Univ-METOX_P102301_EF88
RECORD_TITLE: N-ACETYLPROLINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.14
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1023

CH$NAME: N-ACETYLPROLINE
CH$NAME: N-Acetyl-L-proline
CH$NAME: (2S)-1-acetylpyrrolidine-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₇H₁₁NO₃
CH$EXACT_MASS: 157.0739
CH$SMILES: [H][C@]1(CCCN1C(C)=O)C(O)=O
CH$IUPAC: InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
CH$LINK: CAS 68-95-1
CH$LINK: CHEBI 21560
CH$LINK: PUBCHEM CID:66141
CH$LINK: INCHIKEY GNMSLDIYJOSUSW-LURJTMIESA-N
CH$LINK: CHEMSPIDER 59528
CH$LINK: COMPTOX DTXSID00910312

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.249 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 158.0811
MS$FOCUSED_ION: PRECURSOR_M/Z 158.0812
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1309310
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 3.4.0

PK$SPLASH: splash10-00di-9000000000-85d46e1d34c68d952914
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0387 C3H5+ 1 41.0386 2.64
  43.0181 C2H3O+ 1 43.0178 6.34
  58.0642 C3H8N+ 1 58.0651 -16.19
  68.0486 C4H6N+ 1 68.0495 -12.65
  70.0651 C4H8N+ 1 70.0651 -0.71
  112.0737 C6H10NO+ 1 112.0757 -17.68
  116.0689 C5H10NO2+ 1 116.0706 -14.71
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  41.0387 244.7 1
  43.0181 8355.9 54
  58.0642 174.1 1
  68.0486 932.6 6
  70.0651 152151.6 999
  112.0737 4638.2 30
  116.0689 7428.5 48
//