ACCESSION: MSBNK-Antwerp_Univ-METOX_P103201_FB57
RECORD_TITLE: PUTRESCINE; 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 1032

CH$NAME: PUTRESCINE
CH$NAME: 1,4-Diaminobutane
CH$NAME: butane-1,4-diamine
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₄H₁₂N₂
CH$EXACT_MASS: 88.10005
CH$SMILES: NCCCCN
CH$IUPAC: InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
CH$LINK: CAS 333-93-7
CH$LINK: CHEBI 17148
CH$LINK: KEGG C02896
CH$LINK: PUBCHEM CID:1045
CH$LINK: INCHIKEY KIDHWZJUCRJVML-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13837702
CH$LINK: COMPTOX DTXSID4041107

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-980
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.254 min
AC$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 89.1073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10908
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$SPLASH: splash10-0006-9000000000-73b13dd6eb92f90b6608
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0339 C2H4N+ 1 42.0338 2.42
  43.0412 C2H5N+ 1 43.0417 -9.45
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  42.0339 212 999
  43.0412 172 810
//