ACCESSION: MSBNK-Eawag-EQ364504
RECORD_TITLE: Diaveridine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3645
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$EXACT_MASS: 260.12733
CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC
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$LINK: CHEBI
123115
CH$LINK: PUBCHEM
CID:21453
CH$LINK: INCHIKEY
LDBTVAXGKYIFHO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
20162
CH$LINK: COMPTOX
DTXSID2046200
AC$INSTRUMENT: Q Exactive Plus 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 60 (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$CHROMATOGRAPHY: RETENTION_TIME 3.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 261.1339
MS$FOCUSED_ION: PRECURSOR_M/Z 261.1346
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
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: splash10-006t-0490000000-d6e45039737c428783df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.84
81.0447 C4H5N2+ 1 81.0447 -0.43
106.0398 C5H4N3+ 1 106.04 -1.83
107.0491 C7H7O+ 1 107.0491 -0.29
110.0586 C4H6N4+ 1 110.0587 -0.52
111.0666 C4H7N4+ 1 111.0665 0.43
123.0665 C5H7N4+ 1 123.0665 -0.59
124.0744 C5H8N4+ 1 124.0743 0.18
135.044 C8H7O2+ 1 135.0441 -0.56
151.0754 C9H11O2+ 1 151.0754 0.09
158.0597 C10H8NO+ 1 158.06 -1.9
161.082 C8H9N4+ 1 161.0822 -0.89
171.0678 C11H9NO+ 1 171.0679 -0.21
173.0822 C9H9N4+ 1 173.0822 0.04
175.0752 C11H11O2+ 1 175.0754 -0.83
187.0627 C11H9NO2+ 1 187.0628 -0.48
187.0978 C10H11N4+ 1 187.0978 -0.34
188.1057 C10H12N4+ 1 188.1056 0.06
199.0983 C11H11N4+ 2 199.0978 2.6
200.0821 C11H10N3O+ 1 200.0818 1.06
200.1054 C11H12N4+ 1 200.1056 -1.04
202.086 C12H12NO2+ 1 202.0863 -1.21
203.0822 C11H11N2O2+ 1 203.0815 3.62
203.0925 C10H11N4O+ 1 203.0927 -1.17
212.082 C12H10N3O+ 1 212.0818 0.62
215.0928 C11H11N4O+ 1 215.0927 0.15
216.1006 C11H12N4O+ 1 216.1006 0.22
217.1085 C11H13N4O+ 1 217.1084 0.29
227.0928 C12H11N4O+ 1 227.0927 0.19
228.0772 C12H10N3O2+ 1 228.0768 1.83
229.0844 C12H11N3O2+ 1 229.0846 -0.78
229.1084 C12H13N4O+ 1 229.1084 0.05
230.1167 C12H14N4O+ 1 230.1162 2.12
231.0877 C11H11N4O2+ 1 231.0877 0.21
232.096 C11H12N4O2+ 1 232.0955 2.34
243.0877 C12H11N4O2+ 1 243.0877 0.03
245.1033 C12H13N4O2+ 1 245.1033 -0.21
246.1111 C12H14N4O2+ 1 246.1111 -0.23
261.1346 C13H17N4O2+ 1 261.1346 0.11
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
54.0338 950522.8 3
81.0447 29176524 110
106.0398 1224733.5 4
107.0491 1781710.8 6
110.0586 2982735.5 11
111.0666 1134630.6 4
123.0665 142082512 540
124.0744 1019572.6 3
135.044 1249023.9 4
151.0754 2727700.8 10
158.0597 266988.2 1
161.082 267376.9 1
171.0678 1694072.2 6
173.0822 695422.8 2
175.0752 264792.3 1
187.0627 292678.9 1
187.0978 2285121.2 8
188.1057 2565505.8 9
199.0983 480998.2 1
200.0821 845284 3
200.1054 2503060.2 9
202.086 1441319.9 5
203.0822 269591.8 1
203.0925 2988994.2 11
212.082 267674 1
215.0928 3480491.5 13
216.1006 13244101 50
217.1085 42033800 159
227.0928 312289.5 1
228.0772 1310332.9 4
229.0844 284637 1
229.1084 2144852.5 8
230.1167 274117.4 1
231.0877 4344642.5 16
232.096 613562.8 2
243.0877 2417939.8 9
245.1033 262597424 999
246.1111 8426990 32
261.1346 12308573 46
//
