MassBank Record: RP030603



 N6-Isopentenyladenosine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP030603
RECORD_TITLE: N6-Isopentenyladenosine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 306

CH$NAME: N6-Isopentenyladenosine CH$NAME: Riboprine CH$NAME: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C15H21N5O4 CH$EXACT_MASS: 335.1594 CH$SMILES: CC(=CCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C CH$IUPAC: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 CH$LINK: CAS 7724-76-7 CH$LINK: CHEBI 62881 CH$LINK: KEGG D05726 CH$LINK: PUBCHEM CID:24405 CH$LINK: INCHIKEY USVMJSALORZVDV-SDBHATRESA-N CH$LINK: CHEMSPIDER 22815
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.145 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 336.167 MS$FOCUSED_ION: PRECURSOR_M/Z 336.1666 MS$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$SPLASH: splash10-000j-0900000000-9a1c411e3af0db21c4db PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 55.0169 924 3 57.0325 3788 15 59.0481 324 1 61.0274 1626 6 71.012 5312 21 73.0275 4442 17 85.028 5586 22 87.0433 604 2 94.0398 2564 10 97.0277 1446 5 103.0398 404 1 115.0392 450 1 119.0353 4344 17 121.0512 1208 4 136.0621 247396 999 137.0649 13560 54 138.0679 290 1 148.0616 142090 573 149.0644 10400 41 178.0721 296 1 204.1241 26610 107 205.1277 2534 10 //