ACCESSION: MSBNK-EPA-ENTACT_AGILENT001279
RECORD_TITLE: Adenine; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Adenine
CH$NAME: DTXSID6022557
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₅N₅
CH$EXACT_MASS: 135.0544951965
CH$SMILES: NC1=NC=NC2NC=NC=21
CH$IUPAC: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
CH$LINK: CAS 73-24-5
CH$LINK: CHEMSPIDER 185
CH$LINK: INCHIKEY GFFGJBXGBJISGV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:190

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 134.0472187448
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014l-9000000000-4aba63c9654ce2f1e6b9
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.014522 29.237858 292
  64.006697 29.462412 294
  65.014522 100 999
  66.009771 13.478841 134
  68.025421 11.336629 113
  79.017596 3.848852 38
  90.009771 16.058487 160
  92.025421 24.052018 240
  93.02067 1.58159 15
  106.028495 4.1992 41
  107.03632 13.02353 130
  117.02067 4.598668 45
  134.047219 1.460574 14
//