ACCESSION: MSBNK-BAFG-CSL2311108924
RECORD_TITLE: 9-Carboxymethoxymethylguanine; LC-ESI-QTOF; MS2; 40 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$NAME: 9-Carboxymethoxymethylguanine
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical
CH$FORMULA: C₈H₉N₅O₄
CH$EXACT_MASS: 239.0655
CH$SMILES: C1=NC2=C(N1COCC(=O)O)N=C(NC2=O)N
CH$IUPAC: InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)
CH$LINK: CAS 80685-22-9
CH$LINK: INCHIKEY MICNQLKUSOVNNG-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 2.92 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 240.0727
MS$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$SPLASH: splash10-0f79-0900000000-cd637280b4ee99a3c660
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  61.0309 0.1157 24
  107.0415 0.1992 42
  110.0351 0.418 89
  110.0456 0.2952 62
  122.0308 0.1309 27
  122.0402 0.1473 31
  134.0464 0.2058 43
  134.6161 0.2578 54
  135.0316 4.6908 999
  135.0678 0.2631 56
  152.057 4.1471 883
  152.0805 0.1722 36
  152.1138 0.1461 31
  164.0568 0.2656 56
//