ACCESSION: MSBNK-NAIST-KNA00464
RECORD_TITLE: Spermine; LC-ESI-ITFT; MS2; m/z:102.12; POS
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: Spermine
CH$NAME: N,N'-Bis(3-aminopropyl)-1,4-butanediamine
CH$COMPOUND_CLASS: Natural Product
CH$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$LINK: KNAPSACK C00001432
CH$LINK: NIKKAJI J5.246I
CH$LINK: PUBCHEM 4012
CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9058781

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.295010 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 93.528397
MS$FOCUSED_ION: PRECURSOR_M/Z 102.12

PK$SPLASH: splash10-0006-9000000000-167ef7503b0827eb212f
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.992393 70536.546875 47
  79.578850 6188.064941 4
  85.126419 129402.234375 85
  93.528397 1514439.375000 999
  94.384720 2104.497070 1
  112.087723 3164.300293 2
  129.106369 11527.615234 8
  146.142746 95494.273438 63
  186.258179 4688.778320 3
//