ACCESSION: MSBNK-Antwerp_Univ-METOX_P104701_FB57
RECORD_TITLE: SPERMINE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997
AC$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$FOCUSED_ION: BASE_PEAK 203.2231
MS$FOCUSED_ION: PRECURSOR_M/Z 203.223
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 561543
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$SPLASH: splash10-03di-8900000000-a8adcaf21a1f6fa3d321
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.0492 C2H6N+ 1 44.0495 -7.06
  56.0505 C3H6N+ 1 56.0495 18.22
  67.0536 C5H7+ 1 67.0542 -8.86
  68.0497 C4H6N+ 1 68.0495 3.13
  69.0582 C4H7N+ 1 69.0573 12.33
  70.0665 C4H8N+ 1 70.0651 19.23
  73.171 C2H21N2+ 1 73.1699 14.68
  82.0667 C5H8N+ 1 82.0651 18.94
  98.0965 C6H12N+ 1 98.0964 1.09
  100.1132 C6H14N+ 1 100.1121 11.4
  112.114 C7H14N+ 1 112.1121 17.58
  114.0356 C8H4N+ 1 114.0338 15.88
  129.1356 C7H17N2+ 1 129.1386 -23.05
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  44.0492 261.4 53
  56.0505 1511.7 311
  67.0536 262.2 54
  68.0497 35 7
  69.0582 97.3 20
  70.0665 2036.8 419
  73.171 36.1 7
  82.0667 207.5 42
  98.0965 188.4 38
  100.1132 114.8 23
  112.114 4846.7 999
  114.0356 6.1 1
  129.1356 57 11
//