ACCESSION: MSBNK-Antwerp_Univ-METOX_P104601_F638
RECORD_TITLE: SPERMIDINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 146.166
MS$FOCUSED_ION: PRECURSOR_M/Z 146.1652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5817221
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$SPLASH: splash10-00di-9300000000-9bfd894b5921a52e598f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0388 C3H5+ 1 41.0386 5.41
  42.0332 C2H4N+ 1 42.0338 -15.38
  55.0541 C4H7+ 1 55.0542 -3.14
  58.0649 C3H8N+ 1 58.0651 -3.66
  70.0653 C4H8N+ 1 70.0651 1.81
  72.0804 C4H10N+ 1 72.0808 -4.67
  75.0913 C3H11N2+ 1 75.0917 -4.57
  84.0802 C5H10N+ 1 84.0808 -6.41
  112.1109 C7H14N+ 1 112.1121 -10.85
  129.1371 C7H17N2+ 1 129.1386 -12.02
  146.1631 C7H20N3+ 1 146.1652 -13.91
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  41.0388 622.9 1
  42.0332 1503.6 3
  55.0541 2443.4 5
  58.0649 36676.1 83
  70.0653 2172.9 4
  72.0804 438754.8 999
  75.0913 23652.5 53
  84.0802 53520.8 121
  112.1109 95687.9 217
  129.1371 52096.2 118
  146.1631 81082.8 184
//