ACCESSION: MSBNK-BAFG-CSL2311095896
RECORD_TITLE: 1-Methylguanine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 2.342 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$SPLASH: splash10-000l-5900000000-d1e15e1d381d385b4a86
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  43.0369 5.6 241
  43.0533 0.5 21
  53.0191 0.7 30
  55.0332 5.9 254
  55.0557 0.5 21
  57.0495 1.3 55
  65.0175 1.3 55
  67.0314 6.3 271
  68.0266 0.4 17
  80.0265 2.2 94
  82.0416 3.6 155
  93.0087 2.8 120
  94.0404 3.5 150
  107.0359 1.6 68
  109.0505 3.3 142
  110.0349 9.6 413
  121.0501 2.7 116
  134.0452 1.9 81
  135.0297 23.2 999
  149.0454 9 387
  166.0707 1.8 77
//