ACCESSION: MSBNK-BAFG-CSL23111013426
RECORD_TITLE: 2`-Deoxyadenosine 5`-monophosphate; LC-ESI-QTOF; MS2; 150 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 150
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$SPLASH: splash10-0gc0-9000000000-182a6a50a95ab4b15713
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  38.0029 1.5 106
  40.0183 2.6 184
  43.0182 0.7 49
  43.0293 1.2 85
  50.0151 0.8 56
  51.0233 2.3 162
  53.0135 0.6 42
  53.0389 14.1 999
  55.0294 4.2 297
  62.963 5.3 375
  65.0138 14.1 999
  66.0218 0.7 49
  67.0288 3 212
  71.0132 0.4 28
  77.0131 1.7 120
  80.9741 6.9 488
  81.0334 9.3 658
  82.0398 0.4 28
  92.0238 7.2 510
  98.9829 0.7 49
  109.0499 0.5 35
  119.035 3.1 219
//
