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MassBank Record: PR100561

Guanine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR100561
RECORD_TITLE: Guanine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Guanine
CH$NAME: 2-Amino-6-hydroxypurine
CH$NAME: 2-Amino-6-oxypurine
CH$NAME: 2-Aminohypoxanthine
CH$NAME: Guanine enol
CH$NAME: 6-Hydroxy-2-aminopurine
CH$COMPOUND_CLASS: Guanine
CH$FORMULA: C5H5N5O
CH$EXACT_MASS: 151.04941
CH$SMILES: C1=NC2=C(N1)C(=O)N=C(N2)N
CH$IUPAC: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
CH$LINK: CAS 73-40-5
CH$LINK: CHEMSPIDER 744
CH$LINK: KAPPAVIEW KPC00588
CH$LINK: KEGG C00242
CH$LINK: KNAPSACK C00001501
CH$LINK: PUBCHEM CID:135398634
CH$LINK: INCHIKEY UYTPUPDQBNUYGX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9052476

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 150.04161
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0f89-0900000000-64e388178db73f06cb20
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  66.0100 19.73 108
  108.0200 34.24 187
  133.0153 183.1 999
  150.0416 104.3 569
//

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