ACCESSION: MSBNK-BAFG-CSL23111013423
RECORD_TITLE: 2`-Deoxyadenosine 5`-monophosphate; LC-ESI-QTOF; MS2; 130 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 130
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$SPLASH: splash10-0gc0-9100000000-c92c12bdb2f79afa198d
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  38.0029 1 39
  40.0188 2.4 95
  43.0193 0.5 19
  43.0291 1 39
  50.0163 0.5 19
  51.0234 2.4 95
  53.0137 0.9 35
  53.0394 18.5 736
  55.0297 4.9 195
  62.9629 2.8 111
  65.0137 16.7 664
  67.03 5.7 226
  71.0125 0.4 15
  77.0138 2.7 107
  80.9736 2.6 103
  81.0339 25.1 999
  82.0392 1.1 43
  92.0246 15.3 608
  94.0403 1 39
  98.9844 1.1 43
  109.0526 1.1 43
  119.0352 12.8 509
  136.0621 0.5 19
//
