ACCESSION: MSBNK-BGC_Munich-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
CH$LINK: COMPTOX DTXSID1057828

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
//