ACCESSION: MSBNK-NAIST-KNA00461
RECORD_TITLE: Spermidine; LC-ESI-ITFT; MS2; m/z:146.17; 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$NAME: Spermidine
CH$NAME: N-(3-Aminopropyl)-1,4-butane-diamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₁₉N₃
CH$EXACT_MASS: 145.15790
CH$SMILES: NCCCCNCCCN
CH$IUPAC: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
CH$LINK: CAS 124-20-9
CH$LINK: CHEBI 16610
CH$LINK: KEGG C00315
CH$LINK: KNAPSACK C00001431
CH$LINK: NIKKAJI J10.054D
CH$LINK: PUBCHEM 3609
CH$LINK: INCHIKEY ATHGHQPFGPMSJY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4036645

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 3.363952 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 129.128494
MS$FOCUSED_ION: PRECURSOR_M/Z 146.17

PK$SPLASH: splash10-00b9-7900000000-8b03c45141b38c718dac
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.951824 5327.392090 54
  71.985756 64108.738281 654
  75.025009 27155.224609 277
  83.896774 102.211105 1
  88.971863 91.157524 1
  112.020737 23408.021484 239
  112.620773 92.018654 1
  127.165894 51.112762 1
  129.128494 97989.734375 999
  136.990128 78.207527 1
  137.632858 146.485641 1
//