MassBank MassBank Search Contents Download

MassBank Record: MSBNK-BGC_Munich-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)

ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 141829
CH$LINK: COMPTOX DTXSID70947655

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
//

system version 2.2.7
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo