MassBank Record: RP030803



 N6-Threonylcarbamoyladenosine; 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: RP030803
RECORD_TITLE: N6-Threonylcarbamoyladenosine; 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 308

CH$NAME: N6-Threonylcarbamoyladenosine CH$NAME: t(6)a CH$NAME: (2S,3R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C15H20N6O8 CH$EXACT_MASS: 412.1343 CH$SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)Nc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O CH$IUPAC: InChI=1S/C15H20N6O8/c1-5(23)7(14(26)27)19-15(28)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)29-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,26,27)(H2,16,17,19,20,28)/t5-,6-,7+,9-,10-,13-/m1/s1 CH$LINK: CAS 28874-45-5 CH$LINK: CHEBI 21440 CH$LINK: PUBCHEM CID:161466 CH$LINK: INCHIKEY UNUYMBPXEFMLNW-DWVDDHQFSA-N CH$LINK: CHEMSPIDER 141829
AC$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 2.441 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 413.1411 MS$FOCUSED_ION: PRECURSOR_M/Z 413.1415 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: splash10-03di-0900000000-d74afcd13a6b1984a7ee PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 55.0168 212 1 57.0316 998 8 59.0476 160 1 61.0267 372 3 69.032 540 4 71.0121 344 3 73.0277 412 3 74.0591 10396 93 84.0433 292 2 85.0276 772 6 87.0437 166 1 97.0285 168 1 102.0546 2468 22 115.0383 250 2 119.0347 672 6 120.0653 5224 46 121.0063 142 1 136.0618 53408 478 137.0456 230 2 137.0648 2516 22 140.9984 112 1 145.0843 112 1 147.1468 128 1 162.0403 111580 999 163.0433 6448 57 164.0471 262 2 235.0933 302 2 263.088 376 3 281.0989 11676 104 282.102 1256 11 283.1073 136 1 //