ACCESSION: MSBNK-NAIST-KNA00101
RECORD_TITLE: Spermine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.17, 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$MASS_SPECTROMETRY: MS_TYPE MS
AC$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 3.274592 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 102.114906

PK$SPLASH: splash10-0udi-0930000000-4bb02118dea11e2101f8
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
  100.111848 20377.373047 1
  101.816254 30149.017578 1
  102.016229 38389.183594 1
  102.061008 61650.742188 2
  102.082045 36205.003906 1
  102.093345 19288.402344 1
  102.097047 189852.875000 5
  102.099580 20574.835938 1
  102.100360 34335.093750 1
  102.100944 19451.865234 1
  102.102698 24515.064453 1
  102.103478 24883.882813 1
  102.104647 39126.445313 1
  102.105232 27105.796875 1
  102.105816 32029.181641 1
  102.107180 29864.253906 1
  102.108350 39745.015625 1
  102.108740 40635.285156 1
  102.109714 84238.953125 2
  102.110299 63655.585938 2
  102.111663 292504.218750 8
  102.113417 668072.500000 18
  102.114976 37075676.000000 999
  102.116146 590405.437500 16
  102.116731 590451.062500 16
  102.118095 280499.250000 8
  102.119070 87268.242188 2
  102.119849 88734.703125 2
  102.120629 36167.472656 1
  102.121409 45373.269531 1
  102.122578 35218.027344 1
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  102.126087 23617.996094 1
  102.126867 26131.287109 1
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  102.129206 24196.154297 1
  102.129986 19932.984375 1
  102.130766 24056.865234 1
  102.132910 196006.062500 5
  102.137005 19542.744141 1
  102.147924 32809.000000 1
  102.168792 65647.132813 2
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  102.414819 27529.605469 1
  102.612635 21818.185547 1
  102.613617 298064.562500 8
  102.614598 91326.343750 2
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  129.136072 84818.281250 2
  129.136904 69908.203125 2
  129.138290 5507778.500000 148
  129.140230 77666.218750 2
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  179.063200 36529.558594 1
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  186.955501 25184.421875 1
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//