ACCESSION: MSBNK-Antwerp_Univ-METOX_P101503_FB57
RECORD_TITLE: SELENOCYSTAMINE; 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 1015

CH$NAME: SELENOCYSTAMINE
CH$NAME: 2-(2-aminoethyldiselanyl)ethanamine
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₄H₁₂N₂Se₂
CH$EXACT_MASS: 247.9331
CH$SMILES: C(C[Se][Se]CCN)N
CH$IUPAC: InChI=1S/C4H12N2Se2/c5-1-3-7-8-4-2-6/h1-6H2
CH$LINK: CAS 3542-13-0
CH$LINK: CHEBI 166587
CH$LINK: PUBCHEM CID:115119
CH$LINK: INCHIKEY QNGIKJLVQNCRRC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 103013
CH$LINK: COMPTOX DTXSID10181470

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-975
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.703 min
AC$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 248.9404
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13068
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$SPLASH: splash10-0006-9000000000-3968a5eb49f92359ef90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0331 C2H4N+ 1 42.0338 -17.08
  43.0409 C2H5N+ 1 43.0417 -18.03
  44.0491 C2H6N+ 1 44.0495 -9.57
  46.0515 CH6N2+ 1 46.0525 -22.31
  182.9049 H9NSe2+ 1 182.906 -6.25
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  42.0331 169 580
  43.0409 58 199
  44.0491 291 999
  46.0515 6 20
  182.9049 16.2 55
//