ACCESSION: MSBNK-BAFG-CSL23111013420
RECORD_TITLE: 2`-Deoxyadenosine 5`-monophosphate; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 2`-Deoxyadenosine 5`-monophosphate
CH$FORMULA: C10H14N5O6P
CH$EXACT_MASS: 331.0682
CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1
CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)
CH$LINK: CAS 653-63-4
CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.173 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 332.0755
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0gc3-9000000000-04276c5149fa3520feb4
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  38.0032 0.8 56
  40.0186 1.9 134
  43.0186 0.7 49
  43.0294 0.8 56
  50.0166 0.5 35
  51.0234 1.6 113
  53.0134 0.5 35
  53.0387 14.1 999
  55.0297 4.1 290
  62.9636 2.9 205
  65.0135 13.2 935
  66.0209 0.6 42
  67.0291 3.1 219
  77.013 1.6 113
  80.9741 2.7 191
  81.0337 13.5 956
  82.0407 0.8 56
  92.0244 8.6 609
  98.9856 0.7 49
  109.05 0.5 35
  119.0352 4.5 318
//
