ACCESSION: MSBNK-Antwerp_Univ-METOX_P104701_F638
RECORD_TITLE: SPERMINE; 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 1047

CH$NAME: SPERMINE
CH$NAME: N,N`-bis(3-aminopropyl)butane-1,4-diamine
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₂₆N₄
CH$EXACT_MASS: 202.21575
CH$SMILES: NCCCNCCCCNCCCN
CH$IUPAC: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
CH$LINK: CAS 71-44-3
CH$LINK: CHEBI 15746
CH$LINK: KEGG C00750
CH$LINK: PUBCHEM CID:1103
CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1072
CH$LINK: COMPTOX DTXSID9058781

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$CHROMATOGRAPHY: RETENTION_TIME 0.183 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 203.2235
MS$FOCUSED_ION: PRECURSOR_M/Z 203.223
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5337166
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$SPLASH: splash10-03fr-2910000000-dd38a30a968e203ddbdf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0393 C3H5+ 1 41.0386 17.46
  56.0493 C3H6N+ 1 56.0495 -2.45
  58.0665 C3H8N+ 1 58.0651 24.28
  62.0597 H6N4+ 1 62.0587 16.5
  70.0655 C4H8N+ 1 70.0651 5.34
  72.082 C4H10N+ 1 72.0808 17.08
  75.0931 C3H11N2+ 1 75.0917 19.07
  84.0821 C5H10N+ 1 84.0808 16.28
  98.097 C6H12N+ 1 98.0964 6.32
  102.0915 C3H10N4+ 1 102.09 15.09
  103.0956 C3H11N4+ 1 103.0978 -21.57
  112.1134 C7H14N+ 1 112.1121 11.56
  127.1233 C7H15N2+ 1 127.123 2.18
  129.1402 C7H17N2+ 1 129.1386 12.54
  203.2258 C10H27N4+ 1 203.223 13.51
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  41.0393 406.4 1
  56.0493 767.3 2
  58.0665 28320.4 100
  62.0597 288.4 1
  70.0655 1830.4 6
  72.082 17076 60
  75.0931 315.1 1
  84.0821 72405.6 257
  98.097 495.2 1
  102.0915 1191.8 4
  103.0956 466.2 1
  112.1134 280618.2 999
  127.1233 709 2
  129.1402 248011.2 882
  203.2258 82301 292
//