ACCESSION: MSBNK-Athens_Univ-AU108501
RECORD_TITLE: Diaveridine; LC-ESI-QTOF; MS2; CE: Ramp 20.2-30.3 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1085
CH$NAME: Diaveridine
CH$NAME: 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H16N4O2
CH$EXACT_MASS: 260.1273
CH$SMILES: COc1ccc(cc1OC)Cc2cnc(nc2N)N
CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
CH$LINK: CAS
5355-16-8
CH$LINK: PUBCHEM
CID:21453
CH$LINK: INCHIKEY
LDBTVAXGKYIFHO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
20162
CH$LINK: COMPTOX
DTXSID2046200
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.2-30.3 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 261.1359
MS$FOCUSED_ION: PRECURSOR_M/Z 261.1346
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-01ot-0190000000-32fe7dbe6e17ae470ff7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0443 C4H5N2+ 1 81.0447 -5.49
123.0672 C5H7N4+ 2 123.0665 5.26
124.07 C5H8N4+ 1 124.0743 -34.88
151.0753 C9H11O2+ 2 151.0754 -0.44
187.0983 C10H11N4+ 2 187.0978 2.44
200.1055 C11H12N4+ 2 200.1056 -0.54
202.0862 C12H12NO2+ 2 202.0863 -0.42
203.0921 C10H11N4O+ 2 203.0927 -3.14
215.0928 C11H11N4O+ 2 215.0927 0.34
216.1009 C11H12N4O+ 2 216.1006 1.7
217.109 C11H13N4O+ 2 217.1084 2.64
218.1119 C11H14N4O+ 3 218.1162 -19.95
229.1092 C12H13N4O+ 1 229.1084 3.68
231.0881 C11H11N4O2+ 1 231.0877 1.81
232.0938 C11H12N4O2+ 1 232.0955 -7.14
245.1044 C12H13N4O2+ 1 245.1033 4.28
246.1099 C12H14N4O2+ 1 246.1111 -4.78
247.1129 C12H15N4O2+ 1 247.119 -24.37
261.1359 C13H17N4O2+ 1 261.1346 5.05
262.139 C12H16N5O2+ 1 262.1299 34.98
263.1405 C12H17N5O2+ 1 263.1377 10.88
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
81.0443 50028 78
123.0672 343960 539
124.07 13616 21
151.0753 5724 8
187.0983 3488 5
200.1055 3916 6
202.0862 4536 7
203.0921 6380 10
215.0928 3608 5
216.1009 28924 45
217.109 98776 154
218.1119 10296 16
229.1092 4300 6
231.0881 15948 25
232.0938 3608 5
245.1044 600740 941
246.1099 159152 249
247.1129 13656 21
261.1359 637160 999
262.139 117472 184
263.1405 10072 15
//
