ACCESSION: MSBNK-Eawag-EQ364505
RECORD_TITLE: Diaveridine; LC-ESI-QFT; MS2; CE: 75; 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.4 min
AC$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-2790000000-ab3e3b797df56cd8589e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.09
54.0338 C3H4N+ 1 54.0338 -0.1
60.0556 CH6N3+ 1 60.0556 -0.06
68.0369 C3H4N2+ 1 68.0369 -0.29
72.0318 C2H4N2O+ 1 72.0318 -0.06
79.029 C4H3N2+ 1 79.0291 -0.69
79.0542 C6H7+ 1 79.0542 -0.21
81.0447 C4H5N2+ 1 81.0447 -0.18
83.0478 C3H5N3+ 1 83.0478 -0.34
86.0587 C2H6N4+ 1 86.0587 -0.2
91.0542 C7H7+ 1 91.0542 -0.51
95.0492 C6H7O+ 1 95.0491 0.72
96.0556 C4H6N3+ 1 96.0556 0.17
103.0542 C8H7+ 1 103.0542 -0.26
106.0399 C5H4N3+ 1 106.04 -0.32
107.0491 C7H7O+ 1 107.0491 -0.11
108.0569 C7H8O+ 1 108.057 -0.61
109.0509 C4H5N4+ 1 109.0509 0.43
110.0587 C4H6N4+ 1 110.0587 0.2
111.0665 C4H7N4+ 1 111.0665 0.07
123.0665 C5H7N4+ 1 123.0665 -0.27
124.0519 C7H8O2+ 1 124.0519 -0.25
124.0744 C5H8N4+ 1 124.0743 0.5
128.0494 C9H6N+ 1 128.0495 -0.82
130.0651 C9H8N+ 1 130.0651 -0.5
131.0493 C9H7O+ 1 131.0491 0.83
135.044 C8H7O2+ 1 135.0441 -0.41
136.0519 C8H8O2+ 1 136.0519 0.43
144.0445 C9H6NO+ 1 144.0444 0.41
145.0761 C9H9N2+ 1 145.076 0.38
146.0601 C9H8NO+ 1 146.06 0.41
150.0548 C8H8NO2+ 1 150.055 -1.03
151.0754 C9H11O2+ 1 151.0754 0.09
155.0606 C10H7N2+ 1 155.0604 1.2
156.0444 C10H6NO+ 1 156.0444 0.13
158.0601 C10H8NO+ 1 158.06 0.12
159.0679 C10H9NO+ 1 159.0679 0.03
161.0823 C8H9N4+ 1 161.0822 0.67
170.0601 C11H8NO+ 1 170.06 0.12
170.0714 C10H8N3+ 1 170.0713 1.04
171.0678 C11H9NO+ 1 171.0679 -0.15
171.0791 C10H9N3+ 1 171.0791 0.01
172.087 C10H10N3+ 1 172.0869 0.15
173.0711 C10H9N2O+ 1 173.0709 1.1
173.0822 C9H9N4+ 1 173.0822 0.45
175.0865 C10H11N2O+ 1 175.0866 -0.22
175.0979 C9H11N4+ 1 175.0978 0.56
182.0713 C11H8N3+ 1 182.0713 0.14
184.0394 C11H6NO2+ 1 184.0393 0.35
185.0821 C10H9N4+ 1 185.0822 -0.23
186.0547 C11H8NO2+ 1 186.055 -1.32
186.0659 C10H8N3O+ 1 186.0662 -1.5
187.0978 C10H11N4+ 1 187.0978 0.15
188.1057 C10H12N4+ 1 188.1056 0.06
198.0662 C11H8N3O+ 1 198.0662 0.16
199.0738 C11H9N3O+ 1 199.074 -0.82
199.0979 C11H11N4+ 1 199.0978 0.24
200.0819 C11H10N3O+ 1 200.0818 0.31
200.1057 C11H12N4+ 1 200.1056 0.21
201.066 C11H9N2O2+ 1 201.0659 0.73
201.1131 C11H13N4+ 1 201.1135 -1.65
202.086 C12H12NO2+ 1 202.0863 -1.36
203.082 C11H11N2O2+ 1 203.0815 2.34
203.0927 C10H11N4O+ 1 203.0927 -0.28
214.0848 C11H10N4O+ 1 214.0849 -0.76
215.0929 C11H11N4O+ 1 215.0927 0.71
216.1006 C11H12N4O+ 1 216.1006 0.36
217.1085 C11H13N4O+ 1 217.1084 0.56
226.0608 C12H8N3O2+ 1 226.0611 -1.16
227.0928 C12H11N4O+ 1 227.0927 0.19
228.0768 C12H10N3O2+ 1 228.0768 0.12
229.1084 C12H13N4O+ 1 229.1084 0.05
230.0798 C11H10N4O2+ 1 230.0798 -0.16
231.0878 C11H11N4O2+ 1 231.0877 0.73
232.0961 C11H12N4O2+ 1 232.0955 2.51
243.0878 C12H11N4O2+ 1 243.0877 0.44
245.1033 C12H13N4O2+ 1 245.1033 0.11
246.1114 C12H14N4O2+ 1 246.1111 1.11
261.135 C13H17N4O2+ 1 261.1346 1.49
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
52.0182 330626.2 1
54.0338 3087886.2 17
60.0556 720350.2 4
68.0369 805863 4
72.0318 530204.1 3
79.029 370499.3 2
79.0542 320334.1 1
81.0447 58830980 342
83.0478 236326.9 1
86.0587 242486.7 1
91.0542 422482 2
95.0492 509015.1 2
96.0556 341457.3 1
103.0542 337912.8 1
106.0399 2550158.2 14
107.0491 11335489 65
108.0569 362091.2 2
109.0509 521030.2 3
110.0587 9789577 56
111.0665 4742532 27
123.0665 135343440 787
124.0519 211753.6 1
124.0744 1383848.1 8
128.0494 244213.4 1
130.0651 655905.6 3
131.0493 1072990.9 6
135.044 7097835 41
136.0519 271363.3 1
144.0445 254274.6 1
145.0761 249962.7 1
146.0601 315298.7 1
150.0548 219559.6 1
151.0754 2637752 15
155.0606 237877.3 1
156.0444 610238.3 3
158.0601 3911066.2 22
159.0679 296878.7 1
161.0823 822010.9 4
170.0601 221225 1
170.0714 440374.8 2
171.0678 1649516.8 9
171.0791 265163.9 1
172.087 1564808.9 9
173.0711 1390825.5 8
173.0822 1989912.2 11
175.0865 507386.2 2
175.0979 502454.1 2
182.0713 1026347.6 5
184.0394 221478.3 1
185.0821 574584.2 3
186.0547 552561.8 3
186.0659 232763 1
187.0978 9306704 54
188.1057 2819304.2 16
198.0662 479617.9 2
199.0738 348970.9 2
199.0979 1397439.8 8
200.0819 3776725.5 21
200.1057 2037781.5 11
201.066 786939.5 4
201.1131 595102.3 3
202.086 310270.6 1
203.082 489769.3 2
203.0927 6381561 37
214.0848 360290.2 2
215.0929 8653258 50
216.1006 4918877.5 28
217.1085 23373848 136
226.0608 393963.3 2
227.0928 481958.9 2
228.0768 1684629.6 9
229.1084 2265545 13
230.0798 348119.3 2
231.0878 1714095.4 9
232.0961 661473.4 3
243.0878 12474746 72
245.1033 171669568 999
246.1114 530009.9 3
261.135 458562.2 2
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