ACCESSION: MSBNK-Eawag-EQ333656
RECORD_TITLE: Allopurinol; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3336

CH$NAME: Allopurinol
CH$NAME: 1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₄N₄O
CH$EXACT_MASS: 136.03851
CH$SMILES: C1=NNC2=C1C(=NC=N2)O
CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
CH$LINK: CAS 315-30-0
CH$LINK: INCHIKEY OFCNXPDARWKPPY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2010
CH$LINK: COMPTOX DTXSID4022573
CH$LINK: PUBCHEM CID:135401907

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 135.0314
MS$FOCUSED_ION: PRECURSOR_M/Z 135.0312
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-01ox-9000000000-2662f35a8efe21c51958
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0192 C4H2N- 1 64.0193 -0.51
  65.0145 C3HN2- 1 65.0145 -0.64
  65.9985 C3NO- 1 65.9985 -0.41
  66.0096 C2N3- 1 66.0098 -1.83
  79.0302 C4H3N2- 1 79.0302 -0.02
  92.0254 C4H2N3- 1 92.0254 0.1
  93.0093 C4HN2O- 1 93.0094 -1.57
  107.0251 C5H3N2O- 1 107.0251 0.22
  135.0313 C5H3N4O- 1 135.0312 0.19
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  64.0192 4162130.2 500
  65.0145 1798227.9 216
  65.9985 871059.2 104
  66.0096 55802.5 6
  79.0302 176865.8 21
  92.0254 8301620 999
  93.0093 37067 4
  107.0251 489982.3 58
  135.0313 626466.3 75
//