ACCESSION: MSBNK-Eawag-EQ364506
RECORD_TITLE: Diaveridine; LC-ESI-QFT; MS2; CE: 90; 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.4 min
AC$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: splash10-00e9-3930000000-09bf10150a3aba391750
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0181 C3H2N+ 1 52.0182 -0.49
54.0338 C3H4N+ 1 54.0338 0.08
60.0556 CH6N3+ 1 60.0556 -0.23
65.0386 C5H5+ 1 65.0386 -0.41
68.0369 C3H4N2+ 1 68.0369 -0.14
69.0447 C3H5N2+ 1 69.0447 -1.08
70.04 C2H4N3+ 1 70.04 -0.34
72.0318 C2H4N2O+ 1 72.0318 0.08
77.0384 C6H5+ 1 77.0386 -1.77
79.029 C4H3N2+ 1 79.0291 -0.31
79.0542 C6H7+ 1 79.0542 -0.59
80.062 C6H8+ 1 80.0621 -0.52
81.0447 C4H5N2+ 1 81.0447 -0.18
83.0478 C3H5N3+ 1 83.0478 -0.34
86.0588 C2H6N4+ 1 86.0587 0.84
90.0464 C7H6+ 1 90.0464 -0.02
91.0543 C7H7+ 1 91.0542 0.59
94.0399 C4H4N3+ 1 94.04 -1.21
95.0492 C6H7O+ 1 95.0491 0.2
96.0556 C4H6N3+ 1 96.0556 -0.25
97.0635 C4H7N3+ 1 97.0634 0.74
102.0464 C8H6+ 1 102.0464 0.47
103.0542 C8H7+ 1 103.0542 0.13
105.0334 C7H5O+ 1 105.0335 -0.49
105.0448 C6H5N2+ 1 105.0447 0.53
106.04 C5H4N3+ 1 106.04 -0.03
107.0491 C7H7O+ 1 107.0491 -0.11
108.0569 C7H8O+ 1 108.057 -0.61
109.0284 C6H5O2+ 1 109.0284 -0.15
109.0509 C4H5N4+ 1 109.0509 0.53
110.0587 C4H6N4+ 1 110.0587 0.2
111.0665 C4H7N4+ 1 111.0665 -0.02
115.0543 C9H7+ 1 115.0542 0.55
116.0494 C8H6N+ 1 116.0495 -0.31
118.0651 C8H8N+ 1 118.0651 -0.47
120.081 C8H10N+ 1 120.0808 1.53
123.0665 C5H7N4+ 1 123.0665 -0.27
124.0516 C7H8O2+ 1 124.0519 -2.18
124.0744 C5H8N4+ 1 124.0743 0.26
128.0494 C9H6N+ 1 128.0495 -0.82
129.0572 C9H7N+ 1 129.0573 -0.62
130.0651 C9H8N+ 1 130.0651 0.11
131.0492 C9H7O+ 1 131.0491 0.14
131.0601 C8H7N2+ 1 131.0604 -1.94
132.0443 C8H6NO+ 1 132.0444 -1.06
132.0569 C9H8O+ 1 132.057 -0.5
133.0524 C8H7NO+ 1 133.0522 1.31
133.0648 C9H9O+ 1 133.0648 -0.09
133.0761 C8H9N2+ 1 133.076 0.64
134.0595 C8H8NO+ 1 134.06 -4.1
135.044 C8H7O2+ 1 135.0441 -0.27
136.0518 C8H8O2+ 1 136.0519 -0.52
140.0494 C10H6N+ 1 140.0495 -0.75
141.0572 C10H7N+ 1 141.0573 -0.43
142.0651 C10H8N+ 1 142.0651 -0.46
143.0604 C9H7N2+ 1 143.0604 0.25
144.0443 C9H6NO+ 1 144.0444 -0.42
144.0684 C9H8N2+ 1 144.0682 1.32
145.076 C9H9N2+ 1 145.076 0.11
146.06 C9H8NO+ 1 146.06 -0.14
146.0838 C9H10N2+ 1 146.0838 -0.27
147.0666 C7H7N4+ 1 147.0665 0.39
148.0393 C8H6NO2+ 1 148.0393 -0.24
148.075 C7H8N4+ 2 148.0743 4.07
150.0548 C8H8NO2+ 1 150.055 -1.23
151.0388 C8H7O3+ 1 151.039 -0.86
151.0754 C9H11O2+ 1 151.0754 0.09
155.0603 C10H7N2+ 1 155.0604 -0.35
156.0443 C10H6NO+ 1 156.0444 -0.39
157.0522 C10H7NO+ 1 157.0522 -0.16
157.0761 C10H9N2+ 1 157.076 0.22
158.0601 C10H8NO+ 1 158.06 0.31
158.0711 C9H8N3+ 1 158.0713 -1.35
159.0442 C10H7O2+ 1 159.0441 0.59
159.0676 C10H9NO+ 1 159.0679 -1.98
160.0745 C8H8N4+ 1 160.0743 0.83
160.0869 C9H10N3+ 1 160.0869 -0.34
161.0822 C8H9N4+ 1 161.0822 -0.08
162.0898 C8H10N4+ 1 162.09 -0.97
168.0556 C10H6N3+ 1 168.0556 -0.2
170.0599 C11H8NO+ 1 170.06 -0.71
170.0712 C10H8N3+ 1 170.0713 -0.2
171.0555 C10H7N2O+ 1 171.0553 0.94
171.0678 C11H9NO+ 1 171.0679 -0.15
171.079 C10H9N3+ 1 171.0791 -0.52
172.075 C9H8N4+ 2 172.0743 3.56
172.0869 C10H10N3+ 1 172.0869 -0.31
173.071 C10H9N2O+ 1 173.0709 0.06
173.0822 C9H9N4+ 1 173.0822 0.27
174.0548 C10H8NO2+ 1 174.055 -1
174.0786 C10H10N2O+ 1 174.0788 -1.06
174.09 C9H10N4+ 1 174.09 0.24
175.0867 C10H11N2O+ 1 175.0866 0.75
175.0979 C9H11N4+ 1 175.0978 0.61
176.0699 C8H8N4O+ 2 176.0693 3.57
182.0714 C11H8N3+ 1 182.0713 0.53
183.0554 C11H7N2O+ 1 183.0553 0.55
183.079 C11H9N3+ 1 183.0791 -0.32
184.0394 C11H6NO2+ 1 184.0393 0.57
184.0744 C10H8N4+ 1 184.0743 0.07
185.0822 C10H9N4+ 1 185.0822 0.15
186.0551 C11H8NO2+ 1 186.055 0.78
186.066 C10H8N3O+ 1 186.0662 -0.74
186.0903 C10H10N4+ 1 186.09 1.73
187.0978 C10H11N4+ 1 187.0978 0.04
188.0817 C10H10N3O+ 1 188.0818 -0.63
188.1057 C10H12N4+ 1 188.1056 0.17
197.082 C11H9N4+ 1 197.0822 -0.98
198.0663 C11H8N3O+ 1 198.0662 0.61
198.09 C11H10N4+ 1 198.09 -0.19
199.0502 C11H7N2O2+ 1 199.0502 -0.07
199.0742 C11H9N3O+ 1 199.074 0.74
199.0978 C11H11N4+ 1 199.0978 -0.06
200.0818 C11H10N3O+ 1 200.0818 0.01
200.1057 C11H12N4+ 1 200.1056 0.26
201.0658 C11H9N2O2+ 1 201.0659 -0.47
201.1136 C11H13N4+ 1 201.1135 0.83
203.0819 C11H11N2O2+ 1 203.0815 1.9
203.0926 C10H11N4O+ 1 203.0927 -0.43
213.0772 C11H9N4O+ 1 213.0771 0.53
214.0849 C11H10N4O+ 1 214.0849 0.18
215.0929 C11H11N4O+ 1 215.0927 0.57
216.1005 C11H12N4O+ 1 216.1006 -0.1
217.1085 C11H13N4O+ 1 217.1084 0.56
226.0615 C12H8N3O2+ 1 226.0611 1.89
227.0924 C12H11N4O+ 1 227.0927 -1.49
228.0769 C12H10N3O2+ 1 228.0768 0.73
229.1087 C12H13N4O+ 1 229.1084 1.32
230.0798 C11H10N4O2+ 1 230.0798 -0.2
231.0877 C11H11N4O2+ 1 231.0877 0.34
232.0956 C11H12N4O2+ 1 232.0955 0.62
243.0878 C12H11N4O2+ 1 243.0877 0.44
245.1034 C12H13N4O2+ 1 245.1033 0.36
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
52.0181 484871 3
54.0338 7800410.5 63
60.0556 1307862.2 10
65.0386 238515.5 1
68.0369 3154497.5 25
69.0447 262675.2 2
70.04 286186.2 2
72.0318 871773 7
77.0384 333764.3 2
79.029 1064461.2 8
79.0542 1509882.4 12
80.062 263865.7 2
81.0447 92445968 752
83.0478 1451446.8 11
86.0588 392056.2 3
90.0464 319678.4 2
91.0543 882643 7
94.0399 127972 1
95.0492 1656022 13
96.0556 758515.2 6
97.0635 130012.2 1
102.0464 127693.4 1
103.0542 2205916 17
105.0334 376745.5 3
105.0448 540411.8 4
106.04 6256366 50
107.0491 24046650 195
108.0569 627868.6 5
109.0284 122978.4 1
109.0509 1483851 12
110.0587 12398545 100
111.0665 5514849.5 44
115.0543 417059.1 3
116.0494 637200.3 5
118.0651 379570.1 3
120.081 136153.1 1
123.0665 122793232 999
124.0516 401284.4 3
124.0744 2117329 17
128.0494 1808815.5 14
129.0572 267700.7 2
130.0651 4105766.5 33
131.0492 6084684.5 49
131.0601 553864.3 4
132.0443 328059.7 2
132.0569 252863.2 2
133.0524 125166 1
133.0648 456988.7 3
133.0761 583199.9 4
134.0595 134050.7 1
135.044 8451164 68
136.0518 323117.6 2
140.0494 1315034.6 10
141.0572 283885.5 2
142.0651 274057.1 2
143.0604 382594.4 3
144.0443 726038.9 5
144.0684 134221.6 1
145.076 2134242.8 17
146.06 1244365.1 10
146.0838 219384 1
147.0666 337727.6 2
148.0393 452415.5 3
148.075 797160.9 6
150.0548 544647.6 4
151.0388 284411.9 2
151.0754 2400593.2 19
155.0603 1797836 14
156.0443 2531747 20
157.0522 317803.6 2
157.0761 502988.3 4
158.0601 7755419 63
158.0711 731089.2 5
159.0442 788754.2 6
159.0676 679825.6 5
160.0745 526372.6 4
160.0869 126843.8 1
161.0822 1988133.2 16
162.0898 280415.5 2
168.0556 494785.1 4
170.0599 292261.1 2
170.0712 2069771 16
171.0555 714875.2 5
171.0678 774522.1 6
171.079 661015.6 5
172.075 1124641.2 9
172.0869 3635817.8 29
173.071 3377896.8 27
173.0822 2334003 18
174.0548 467916.8 3
174.0786 360465.9 2
174.09 202167.9 1
175.0867 982665.1 7
175.0979 1366592.4 11
176.0699 1036828.6 8
182.0714 2349115.8 19
183.0554 1117588.4 9
183.079 380037.5 3
184.0394 760622.1 6
184.0744 230119.1 1
185.0822 1479909.1 12
186.0551 763681.4 6
186.066 643697.5 5
186.0903 476710.3 3
187.0978 15767350 128
188.0817 282456.8 2
188.1057 976616.1 7
197.082 426016.7 3
198.0663 1442257.5 11
198.09 307650.2 2
199.0502 249260.3 2
199.0742 1132040.5 9
199.0978 1806035.4 14
200.0818 4969529.5 40
200.1057 833139.6 6
201.0658 2061004.9 16
201.1136 534868.1 4
203.0819 404977.3 3
203.0926 5047899 41
213.0772 481903.4 3
214.0849 1030207.2 8
215.0929 9823201 79
216.1005 979140.4 7
217.1085 6825940.5 55
226.0615 764091.7 6
227.0924 261379 2
228.0769 844271.7 6
229.1087 797671.4 6
230.0798 352228.7 2
231.0877 356695.2 2
232.0956 327567.3 2
243.0878 12978753 105
245.1034 52488984 427
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