ACCESSION: MSBNK-Eawag-EQ362606
RECORD_TITLE: Vigabatrin; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00di-9000000000-263da4b132ca66986967
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.77
  53.0385 C4H5+ 1 53.0386 -0.69
  53.9973 C2NO+ 1 53.9974 -2.22
  54.0098 C3H2O+ 1 54.01 -3.45
  57.0698 C4H9+ 1 57.0699 -0.99
  65.0385 C5H5+ 1 65.0386 -1.33
  67.0541 C5H7+ 1 67.0542 -1.44
  67.9891 C3O2+ 1 67.9893 -1.92
  70.065 C4H8N+ 1 70.0651 -1.22
  71.049 C4H7O+ 1 71.0491 -1.43
  95.049 C6H7O+ 1 95.0491 -1.17
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.0022 112296 18
  53.0385 248573.6 40
  53.9973 16824.4 2
  54.0098 9889.9 1
  57.0698 15027.5 2
  65.0385 347976.8 56
  67.0541 2232190.5 359
  67.9891 14928.9 2
  70.065 13246.3 2
  71.049 6203143.5 999
  95.049 56438.8 9
//