ACCESSION: MSBNK-Eawag-EQ333605
RECORD_TITLE: Allopurinol; LC-ESI-QFT; MS2; CE: 75; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 137.0458
MS$FOCUSED_ION: PRECURSOR_M/Z 137.0458
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$SPLASH: splash10-01p9-1900000000-eb9ece2b9b724a6af483
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 1.56
  64.0182 C4H2N+ 1 64.0182 -0.24
  66.0339 C4H4N+ 1 66.0338 0.52
  67.0291 C3H3N2+ 1 67.0291 -0.22
  68.0131 C3H2NO+ 1 68.0131 0
  81.0447 C4H5N2+ 1 81.0447 -0.18
  82.0287 C4H4NO+ 1 82.0287 -0.12
  82.04 C3H4N3+ 1 82.04 0.08
  93.0084 C4HN2O+ 1 93.0083 0.98
  94.04 C4H4N3+ 1 94.04 -0.14
  95.0238 C4H3N2O+ 1 95.024 -1.78
  109.0397 C5H5N2O+ 1 109.0396 0.28
  109.0509 C4H5N4+ 1 109.0509 0.34
  110.0349 C4H4N3O+ 1 110.0349 -0.07
  119.0352 C5H3N4+ 1 119.0352 0.06
  120.0192 C5H2N3O+ 1 120.0192 -0.15
  137.0458 C5H5N4O+ 1 137.0458 0.17
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  54.0339 2058487 73
  64.0182 232821.7 8
  66.0339 43616.6 1
  67.0291 271001.3 9
  68.0131 139948.1 4
  81.0447 1612911.9 57
  82.0287 480894.2 17
  82.04 141215.4 5
  93.0084 50351.4 1
  94.04 6833173.5 244
  95.0238 38628.9 1
  109.0397 1510105.1 53
  109.0509 272215.1 9
  110.0349 23450652 837
  119.0352 778741.8 27
  120.0192 4434315.5 158
  137.0458 27970530 999
//