ACCESSION: MSBNK-Eawag-EQ333606
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 137.0458
MS$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: splash10-03dr-2900000000-85aef327ef1281780d05
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 1.38
55.018 C3H3O+ 1 55.0178 2.16
55.0293 C2H3N2+ 1 55.0291 4.1
64.0182 C4H2N+ 1 64.0182 0.23
65.0134 C3HN2+ 1 65.0134 -0.38
66.0339 C4H4N+ 1 66.0338 0.98
67.0291 C3H3N2+ 1 67.0291 -0.22
68.0131 C3H2NO+ 1 68.0131 -0.15
69.021 C3H3NO+ 1 69.0209 0.65
70.0399 C2H4N3+ 1 70.04 -0.48
81.0447 C4H5N2+ 1 81.0447 -0.3
82.0287 C4H4NO+ 1 82.0287 -0.49
82.04 C3H4N3+ 1 82.04 -0.04
83.0241 C3H3N2O+ 1 83.024 0.85
93.0084 C4HN2O+ 1 93.0083 0.23
94.0399 C4H4N3+ 1 94.04 -0.36
109.0397 C5H5N2O+ 1 109.0396 0.47
109.0509 C4H5N4+ 1 109.0509 -0.02
110.0349 C4H4N3O+ 1 110.0349 -0.26
119.0352 C5H3N4+ 1 119.0352 0.06
120.0192 C5H2N3O+ 1 120.0192 -0.32
137.0458 C5H5N4O+ 1 137.0458 -0.2
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
54.0339 4263656 177
55.018 41375.6 1
55.0293 34840.5 1
64.0182 745696 31
65.0134 117623.8 4
66.0339 102762 4
67.0291 618435.1 25
68.0131 285898 11
69.021 47815.3 1
70.0399 104925.4 4
81.0447 1225800.8 51
82.0287 417136.7 17
82.04 269357.1 11
83.0241 51345.1 2
93.0084 129330.6 5
94.0399 5585646 232
109.0397 895854.4 37
109.0509 226499.3 9
110.0349 23974406 999
119.0352 749552.3 31
120.0192 4654686.5 193
137.0458 12054075 502
//
