ACCESSION: MSBNK-Eawag-EQ362603
RECORD_TITLE: Vigabatrin; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3626

CH$NAME: Vigabatrin
CH$NAME: 4-aminohex-5-enoic acid
CH$NAME: 4-Amino-5-hexenoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₁NO₂
CH$EXACT_MASS: 129.07898
CH$SMILES: C=CC(CCC(=O)O)N
CH$IUPAC: InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
CH$LINK: CAS 60643-86-9
CH$LINK: CHEBI 63638
CH$LINK: KEGG C07500
CH$LINK: PUBCHEM CID:5665
CH$LINK: INCHIKEY PJDFLNIOAUIZSL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5463
CH$LINK: COMPTOX DTXSID4041153

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 0.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 130.0858
MS$FOCUSED_ION: PRECURSOR_M/Z 130.0863
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 1.9.6

PK$SPLASH: splash10-00di-9200000000-e0c504f980ef5bbc0501
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0021 C3HO+ 1 53.0022 -1.34
  53.0384 C4H5+ 1 53.0386 -2.76
  65.0384 C5H5+ 1 65.0386 -2.87
  67.0541 C5H7+ 1 67.0542 -1.44
  69.0697 C5H9+ 1 69.0699 -2.56
  70.0651 C4H8N+ 1 70.0651 -0.51
  71.049 C4H7O+ 1 71.0491 -1.57
  85.0645 C5H9O+ 1 85.0648 -2.84
  95.049 C6H7O+ 1 95.0491 -1.17
  112.0756 C6H10NO+ 1 112.0757 -0.54
  113.0595 C6H9O2+ 1 113.0597 -1.47
  130.0861 C6H12NO2+ 1 130.0863 -1.5
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0021 16499.7 1
  53.0384 12641.5 1
  65.0384 16153.5 1
  67.0541 1011822.2 85
  69.0697 51826.7 4
  70.0651 16749.6 1
  71.049 11822442 999
  85.0645 17330.8 1
  95.049 359114.4 30
  112.0756 12881.9 1
  113.0595 2978904.8 251
  130.0861 103632.8 8
//