ACCESSION: MSBNK-Antwerp_Univ-METOX_P101702_FB57
RECORD_TITLE: METHYL4-AMINOBUTYRATE; LC-ESI-QTOF; MS2; CE: 40eV; 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 1017

CH$NAME: METHYL4-AMINOBUTYRATE
CH$NAME: methyl 4-aminobutanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₁₁NO₂
CH$EXACT_MASS: 117.07898
CH$SMILES: COC(CCCN)=O
CH$IUPAC: InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3
CH$LINK: CAS 3251-07-8
CH$LINK: CHEBI 42955
CH$LINK: PUBCHEM CID:18614
CH$LINK: INCHIKEY KVQGGLZHHFGHPU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 17580
CH$LINK: COMPTOX DTXSID10954242

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-984
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.565 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 52525
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$SPLASH: splash10-0a4i-9000000000-c310c36b024f8667d24e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0383 C3H5+ 1 41.0386 -5.65
  44.0122 CH2NO+ 1 44.0131 -20.61
  45.0337 C2H5O+ 1 45.0335 3.98
  48.0201 CH4O2+ 1 48.0206 -8.98
  58.0647 C3H8N+ 1 58.0651 -6.49
  59.0117 C2H3O2+ 1 59.0128 -17.64
  68.049 C4H6N+ 1 68.0495 -7.39
  69.0324 C4H5O+ 1 69.0335 -16.01
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  41.0383 1307.8 524
  44.0122 53.7 21
  45.0337 46 18
  48.0201 5.2 2
  58.0647 2493.3 999
  59.0117 306.6 122
  68.049 84.3 33
  69.0324 91.4 36
//