ACCESSION: MSBNK-Antwerp_Univ-METOX_P101702_F638
RECORD_TITLE: METHYL4-AMINOBUTYRATE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997
AC$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 585498
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$SPLASH: splash10-0udi-3900000000-14c2ff89f314201f72c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0395 C3H5+ 1 41.0386 21.8
  44.0259 C2H4O+ 1 44.0257 6.08
  58.0665 C3H8N+ 1 58.0651 23.02
  59.0135 C2H3O2+ 1 59.0128 12.05
  69.035 C4H5O+ 1 69.0335 21.47
  74.0964 C4H12N+ 1 74.0964 -0.21
  86.0616 C4H8NO+ 1 86.06 18
  101.061 C5H9O2+ 1 101.0597 13.19
  118.0873 C5H12NO2+ 1 118.0863 8.61
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  41.0395 1623 61
  44.0259 56.3 2
  58.0665 2318.4 88
  59.0135 4810.5 182
  69.035 3201.9 121
  74.0964 57 2
  86.0616 1271.8 48
  101.061 26307.3 999
  118.0873 6316.3 239
//