ACCESSION: MSBNK-Antwerp_Univ-METOX_P104601_FB57
RECORD_TITLE: SPERMIDINE; 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 1046

CH$NAME: SPERMIDINE
CH$NAME: N`-(3-aminopropyl)butane-1,4-diamine
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₇H₁₉N₃
CH$EXACT_MASS: 145.15790
CH$SMILES: NCCCCNCCCN
CH$IUPAC: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
CH$LINK: CAS 124-20-9
CH$LINK: CHEBI 16610
CH$LINK: KEGG C00315
CH$LINK: PUBCHEM CID:1102
CH$LINK: INCHIKEY ATHGHQPFGPMSJY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1071
CH$LINK: COMPTOX DTXSID4036645

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-993
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.561 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 146.1653
MS$FOCUSED_ION: PRECURSOR_M/Z 146.1652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 242175
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$SPLASH: splash10-05fr-9000000000-77bd4b404a1ebf296f8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.0489 C2H6N+ 1 44.0495 -12.96
  53.0386 C4H5+ 1 53.0386 0.92
  55.0546 C4H7+ 1 55.0542 7.54
  56.0499 C3H6N+ 1 56.0495 7.83
  57.0703 C4H9+ 1 57.0699 6.63
  58.0651 C3H8N+ 1 58.0651 -0.95
  72.0812 C4H10N+ 1 72.0808 5.22
  73.0903 C4H11N+ 1 73.0886 23.19
  82.0668 C5H8N+ 1 82.0651 20.48
  84.0814 C5H10N+ 1 84.0808 7.91
  98.0958 C6H12N+ 1 98.0964 -6.06
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  44.0489 194.5 15
  53.0386 346.4 27
  55.0546 4992.3 398
  56.0499 958.7 76
  57.0703 125.1 9
  58.0651 1733.5 138
  72.0812 12506.6 999
  73.0903 104.6 8
  82.0668 65.6 5
  84.0814 4806.7 383
  98.0958 205 16
//