MassBank Record: RP022002



 Spermidine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP022002
RECORD_TITLE: Spermidine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.25
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 220

CH$NAME: Spermidine CH$NAME: N`-(3-aminopropyl)butane-1,4-diamine CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$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 334-50-9 CH$LINK: CHEBI 16610 CH$LINK: KEGG C00315 CH$LINK: PUBCHEM CID:1102 CH$LINK: INCHIKEY ATHGHQPFGPMSJY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1071
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics 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 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.588 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 72.0796 MS$FOCUSED_ION: PRECURSOR_M/Z 146.1652 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-00di-9100000000-f3affc5816b612a669ec PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 72.0805 1452030 999 112.1119 165668 113 129.1385 9272 6 146.1651 1774 1 //