ACCESSION: MSBNK-BAFG-CSL2311095904
RECORD_TITLE: 1-Methylguanine; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
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$NAME: 1-Methylguanine
CH$COMPOUND_CLASS: Natural_product
CH$FORMULA: C₆H₇N₅O
CH$EXACT_MASS: 165.0651
CH$SMILES: CN1C(=Nc2nc[nH]c2C1=O)N
CH$IUPAC: InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)
CH$LINK: CAS 938-85-2
CH$LINK: INCHIKEY RFLVMTUMFYRZCB-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 2.342 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 166.0723
MS$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$SPLASH: splash10-067i-9300000000-b8d5a7de10fae3a3706e
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0198 2.6 472
  55.0329 5.5 999
  57.0483 1.1 199
  65.0162 2.7 490
  67.0312 5.3 962
  68.028 0.5 90
  80.0255 2.7 490
  81.0324 0.5 90
  82.0407 2.1 381
  93.0085 2.3 417
  94.0399 0.9 163
  107.0354 0.7 127
  109.0488 0.4 72
  110.034 3.2 581
  121.05 0.8 145
  135.0283 3.3 599
  149.0415 0.7 127
//