ACCESSION: MSBNK-BAFG-CSL23111013419
RECORD_TITLE: 2`-Deoxyadenosine 5`-monophosphate; LC-ESI-QTOF; MS2; 100 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 100
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$SPLASH: splash10-0159-9500000000-ab39ad55493455c80266
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  40.0184 1.1 16
  51.0226 1.3 19
  53.0388 24.8 368
  55.0292 4.1 60
  65.0135 10.3 153
  67.0296 8.5 126
  77.0134 1.9 28
  80.9726 1.9 28
  81.0336 58.8 874
  82.0402 2.6 38
  92.0243 29.3 435
  94.0406 3 44
  98.9838 1.2 17
  109.0509 5.9 87
  119.0352 67.2 999
  136.0616 15.2 225
//
