ACCESSION: MSBNK-Antwerp_Univ-METOX_P104701_EF88
RECORD_TITLE: SPERMINE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-989
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.559 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 203.2229
MS$FOCUSED_ION: PRECURSOR_M/Z 203.223
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 882302
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$SPLASH: splash10-03e9-7900000000-d2af1aa85eaccedf5022
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0388 C3H5+ 1 41.0386 4.85
  44.0488 C2H6N+ 1 44.0495 -14.9
  55.0551 C4H7+ 1 55.0542 16.45
  56.0494 C3H6N+ 1 56.0495 -1.09
  58.0657 C3H8N+ 1 58.0651 9.97
  70.0652 C4H8N+ 1 70.0651 0.81
  72.0812 C4H10N+ 1 72.0808 5.28
  84.0813 C5H10N+ 1 84.0808 6.29
  91.0536 C7H7+ 1 91.0542 -6.97
  98.0953 C6H12N+ 1 98.0964 -11.53
  112.112 C7H14N+ 1 112.1121 -0.99
  114.1836 C3H22N4+ 1 114.1839 -2.57
  127.1204 C7H15N2+ 1 127.123 -20.51
  129.1375 C7H17N2+ 1 129.1386 -8.85
  159.0883 C10H11N2+ 1 159.0917 -21.15
  203.2188 C10H27N4+ 1 203.223 -20.82
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.0388 103.3 1
  44.0488 126 2
  55.0551 355.4 6
  56.0494 309.2 5
  58.0657 11558.1 198
  70.0652 1185.5 20
  72.0812 3535 60
  84.0813 39662.3 680
  91.0536 106.2 1
  98.0953 97.3 1
  112.112 58237.1 999
  114.1836 67.2 1
  127.1204 234.1 4
  129.1375 10702.8 183
  159.0883 63.2 1
  203.2188 62 1
//