ACCESSION: MSBNK-Antwerp_Univ-METOX_P104601_EF88
RECORD_TITLE: SPERMIDINE; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-995
AC$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$FOCUSED_ION: BASE_PEAK 146.1652
MS$FOCUSED_ION: PRECURSOR_M/Z 146.1652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 951116
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$SPLASH: splash10-00di-9000000000-95807dd268182e9a59ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0342 C2H4N+ 1 42.0338 9.07
  53.0384 C4H5+ 1 53.0386 -3.42
  55.0543 C4H7+ 1 55.0542 0.89
  56.0495 C3H6N+ 1 56.0495 0.3
  58.0654 C3H8N+ 1 58.0651 5.38
  67.0535 C5H7+ 1 67.0542 -11.3
  70.0648 C4H8N+ 1 70.0651 -4.08
  72.0806 C4H10N+ 1 72.0808 -2.51
  75.0908 C3H11N2+ 1 75.0917 -11.88
  84.0804 C5H10N+ 1 84.0808 -4.41
  98.0964 C6H12N+ 1 98.0964 0.24
  112.111 C7H14N+ 1 112.1121 -9.87
  129.1355 C7H17N2+ 1 129.1386 -23.9
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  42.0342 786 9
  53.0384 97.2 1
  55.0543 2523.5 28
  56.0495 214.9 2
  58.0654 9689.1 111
  67.0535 116.9 1
  70.0648 630.4 7
  72.0806 86951.1 999
  75.0908 937.4 10
  84.0804 20046.8 230
  98.0964 112 1
  112.111 10127.8 116
  129.1355 389.9 4
//