ACCESSION: MSBNK-Eawag-EQ364508
RECORD_TITLE: Diaveridine; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-0ue9-9700000000-d0888b2fc9cf170eddb9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 -0.13
52.0182 C3H2N+ 1 52.0182 0.47
53.0135 C2HN2+ 1 53.0134 0.86
53.0261 C3H3N+ 1 53.026 1.5
53.0386 C4H5+ 1 53.0386 0.44
54.0339 C3H4N+ 1 54.0338 0.45
55.0178 C3H3O+ 1 55.0178 -0.02
55.0291 C2H3N2+ 1 55.0291 -0.08
55.0416 C3H5N+ 1 55.0417 -0.01
56.0369 C2H4N2+ 1 56.0369 0.01
56.0495 C3H6N+ 1 56.0495 0.61
60.0556 CH6N3+ 1 60.0556 -0.73
61.0072 C5H+ 1 61.0073 -1.09
62.0151 C5H2+ 1 62.0151 0.3
63.0229 C5H3+ 1 63.0229 -0.1
64.0181 C4H2N+ 1 64.0182 -1.18
64.0307 C5H4+ 1 64.0308 -0.02
65.0386 C5H5+ 1 65.0386 0.05
66.0212 C3H2N2+ 1 66.0212 -0.45
66.0339 C4H4N+ 1 66.0338 0.67
66.0465 C5H6+ 1 66.0464 0.88
67.0291 C3H3N2+ 1 67.0291 0.23
67.0417 C4H5N+ 1 67.0417 0.44
67.0542 C5H7+ 1 67.0542 -0.4
68.0243 C2H2N3+ 1 68.0243 -0.2
68.0369 C3H4N2+ 1 68.0369 -0.14
69.0322 C2H3N3+ 1 69.0321 0.31
69.0447 C3H5N2+ 1 69.0447 -0.36
70.04 C2H4N3+ 1 70.04 0.23
70.0526 C3H6N2+ 1 70.0525 0.29
75.0229 C6H3+ 1 75.0229 -0.22
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -0.86
78.0337 C5H4N+ 1 78.0338 -0.97
78.0464 C6H6+ 1 78.0464 -0.28
79.029 C4H3N2+ 1 79.0291 -0.31
79.0542 C6H7+ 1 79.0542 -0.34
80.0369 C4H4N2+ 1 80.0369 -0.37
80.0493 C5H6N+ 1 80.0495 -1.82
80.062 C6H8+ 1 80.0621 -0.27
81.0447 C4H5N2+ 1 81.0447 -0.06
82.0399 C3H4N3+ 1 82.04 -0.65
82.0525 C4H6N2+ 1 82.0525 0
83.0478 C3H5N3+ 1 83.0478 -0.46
87.0229 C7H3+ 1 87.0229 0.04
88.0182 C6H2N+ 1 88.0182 -0.06
88.0308 C7H4+ 1 88.0308 0.32
89.0386 C7H5+ 1 89.0386 -0.19
90.0339 C6H4N+ 1 90.0338 0.27
90.0464 C7H6+ 1 90.0464 -0.02
91.0416 C6H5N+ 1 91.0417 -0.12
91.0542 C7H7+ 1 91.0542 0.04
92.0494 C6H6N+ 1 92.0495 -0.82
93.0335 C6H5O+ 1 93.0335 -0.01
93.0448 C5H5N2+ 1 93.0447 0.81
93.0573 C6H7N+ 1 93.0573 -0.22
94.04 C4H4N3+ 1 94.04 0.39
95.0492 C6H7O+ 1 95.0491 0.2
96.0444 C5H6NO+ 1 96.0444 0
96.0556 C4H6N3+ 1 96.0556 0.07
97.0635 C4H7N3+ 1 97.0634 0.63
98.0349 C3H4N3O+ 1 98.0349 0.63
101.0386 C8H5+ 1 101.0386 0.03
102.034 C7H4N+ 1 102.0338 1.32
102.0464 C8H6+ 1 102.0464 -0.02
103.0542 C8H7+ 1 103.0542 -0.16
104.0494 C7H6N+ 1 104.0495 -0.34
105.0335 C7H5O+ 1 105.0335 0.18
105.0447 C6H5N2+ 1 105.0447 0.05
106.0399 C5H4N3+ 1 106.04 -0.32
106.0526 C6H6N2+ 1 106.0525 0.38
106.0651 C7H8N+ 1 106.0651 -0.52
107.0492 C7H7O+ 1 107.0491 0.18
108.0555 C5H6N3+ 1 108.0556 -0.96
109.0509 C4H5N4+ 1 109.0509 0.07
110.0587 C4H6N4+ 1 110.0587 0.02
111.0666 C4H7N4+ 1 111.0665 0.97
113.0386 C9H5+ 1 113.0386 -0.15
114.0339 C8H4N+ 1 114.0338 0.21
114.0463 C9H6+ 1 114.0464 -1.24
115.0417 C8H5N+ 1 115.0417 0.17
115.0542 C9H7+ 1 115.0542 0.12
116.0495 C8H6N+ 1 116.0495 0.04
117.0448 C7H5N2+ 1 117.0447 1.07
117.0573 C8H7N+ 1 117.0573 -0.01
118.0405 C6H4N3+ 1 118.04 4.63
118.0526 C7H6N2+ 1 118.0525 0.77
118.0651 C8H8N+ 1 118.0651 -0.13
119.0492 C8H7O+ 1 119.0491 0.24
119.0605 C7H7N2+ 1 119.0604 0.63
120.0446 C7H6NO+ 1 120.0444 1.41
120.0557 C6H6N3+ 1 120.0556 0.64
121.0396 C6H5N2O+ 1 121.0396 -0.24
123.0665 C5H7N4+ 1 123.0665 -0.02
124.0744 C5H8N4+ 1 124.0743 0.66
126.0342 C9H4N+ 1 126.0338 2.73
127.0417 C9H5N+ 1 127.0417 0
128.0495 C9H6N+ 1 128.0495 0.03
129.0336 C9H5O+ 1 129.0335 0.77
129.0447 C8H5N2+ 1 129.0447 -0.19
129.0574 C9H7N+ 1 129.0573 0.54
130.04 C7H4N3+ 1 130.04 0.05
130.0526 C8H6N2+ 1 130.0525 0.54
130.0651 C9H8N+ 1 130.0651 0.19
131.0492 C9H7O+ 1 131.0491 0.37
131.0603 C8H7N2+ 1 131.0604 -0.34
132.0445 C8H6NO+ 1 132.0444 1.06
132.0682 C8H8N2+ 1 132.0682 0.15
133.0285 C8H5O2+ 1 133.0284 1.08
133.0523 C8H7NO+ 1 133.0522 0.86
133.0633 C7H7N3+ 1 133.0634 -0.89
133.0758 C8H9N2+ 1 133.076 -1.39
134.06 C8H8NO+ 1 134.06 -0.15
134.0714 C7H8N3+ 1 134.0713 0.87
135.0439 C8H7O2+ 1 135.0441 -0.86
135.0553 C7H7N2O+ 1 135.0553 -0.22
135.0662 C6H7N4+ 1 135.0665 -2.46
136.0503 C6H6N3O+ 1 136.0505 -1.53
140.0494 C10H6N+ 1 140.0495 -0.25
141.0449 C9H5N2+ 1 141.0447 1.24
141.0571 C10H7N+ 1 141.0573 -1.35
142.0526 C9H6N2+ 1 142.0525 0.5
143.0604 C9H7N2+ 1 143.0604 0.32
144.0446 C9H6NO+ 1 144.0444 1.18
144.0557 C8H6N3+ 1 144.0556 0.53
144.0681 C9H8N2+ 1 144.0682 -0.55
145.0521 C9H7NO+ 1 145.0522 -1
145.076 C9H9N2+ 1 145.076 -0.03
146.0601 C9H8NO+ 1 146.06 0.2
147.0554 C8H7N2O+ 1 147.0553 0.96
147.0665 C7H7N4+ 1 147.0665 -0.29
148.0394 C8H6NO2+ 1 148.0393 0.3
148.0746 C7H8N4+ 1 148.0743 1.97
151.039 C8H7O3+ 1 151.039 0.46
153.0448 C10H5N2+ 1 153.0447 0.56
154.04 C9H4N3+ 1 154.04 0.43
154.0527 C10H6N2+ 1 154.0525 0.72
155.0478 C9H5N3+ 1 155.0478 0.14
155.0603 C10H7N2+ 1 155.0604 -0.42
156.0445 C10H6NO+ 1 156.0444 0.45
156.0551 C9H6N3+ 1 156.0556 -3.1
157.0521 C10H7NO+ 1 157.0522 -0.73
157.0636 C9H7N3+ 1 157.0634 0.84
157.0758 C10H9N2+ 1 157.076 -1.3
158.0475 C9H6N2O+ 1 158.0475 0.42
158.0602 C10H8NO+ 1 158.06 0.95
158.0711 C9H8N3+ 1 158.0713 -1.29
159.0553 C9H7N2O+ 1 159.0553 0.13
159.0664 C8H7N4+ 1 159.0665 -0.71
160.0744 C8H8N4+ 1 160.0743 0.58
160.0869 C9H10N3+ 1 160.0869 -0.34
161.0822 C8H9N4+ 1 161.0822 0.23
166.0524 C11H6N2+ 1 166.0525 -0.9
168.0556 C10H6N3+ 1 168.0556 -0.08
169.0638 C10H7N3+ 1 169.0634 2.02
170.0713 C10H8N3+ 1 170.0713 0.1
171.0553 C10H7N2O+ 1 171.0553 0.12
171.0666 C9H7N4+ 1 171.0665 0.22
171.0788 C10H9N3+ 1 171.0791 -1.86
172.0743 C9H8N4+ 1 172.0743 -0.57
173.0711 C10H9N2O+ 1 173.0709 0.76
173.0821 C9H9N4+ 1 173.0822 -0.42
175.0393 C10H7O3+ 1 175.039 1.83
180.0556 C11H6N3+ 1 180.0556 -0.02
181.0633 C11H7N3+ 1 181.0634 -0.66
182.0715 C11H8N3+ 1 182.0713 1.3
184.0744 C10H8N4+ 1 184.0743 0.23
185.0822 C10H9N4+ 1 185.0822 0.31
186.0661 C10H8N3O+ 1 186.0662 -0.37
186.0899 C10H10N4+ 1 186.09 -0.53
187.098 C10H11N4+ 1 187.0978 0.89
188.0822 C10H10N3O+ 1 188.0818 2.08
197.0819 C11H9N4+ 1 197.0822 -1.23
198.0664 C11H8N3O+ 1 198.0662 1.07
213.077 C11H9N4O+ 1 213.0771 -0.36
PK$NUM_PEAK: 176
PK$PEAK: m/z int. rel.int.
50.0151 1201063.5 32
51.0229 1430077.2 39
52.0182 4712118.5 129
53.0135 711585.6 19
53.0261 181151.8 4
53.0386 3518257.2 96
54.0339 30197078 827
55.0178 904110.8 24
55.0291 350145.6 9
55.0416 928292.9 25
56.0369 523840.6 14
56.0495 79270.8 2
60.0556 223017.3 6
61.0072 54029.4 1
62.0151 62169.5 1
63.0229 1481982 40
64.0181 85140.2 2
64.0307 54526.2 1
65.0386 2573340.2 70
66.0212 264869.3 7
66.0339 107791 2
66.0465 228523.2 6
67.0291 894229.3 24
67.0417 205110.8 5
67.0542 281066.1 7
68.0243 745265.9 20
68.0369 5026705 137
69.0322 104564.4 2
69.0447 1506869.1 41
70.04 722146.6 19
70.0526 180168.4 4
75.0229 1545324.6 42
76.0307 210742.4 5
77.0385 7292820 199
78.0337 467483.9 12
78.0464 1555407.2 42
79.029 5621154 154
79.0542 4119840.5 112
80.0369 631027.1 17
80.0493 477913.5 13
80.062 204384 5
81.0447 36444192 999
82.0399 396028 10
82.0525 631154.6 17
83.0478 1808230.1 49
87.0229 199274.8 5
88.0182 197969.6 5
88.0308 113179.2 3
89.0386 8459428 231
90.0339 685936.3 18
90.0464 1052800.1 28
91.0416 344528.4 9
91.0542 5076861 139
92.0494 496869.9 13
93.0335 88669.1 2
93.0448 269265.2 7
93.0573 340987.4 9
94.04 280633.9 7
95.0492 10268533 281
96.0444 417992.3 11
96.0556 1617439 44
97.0635 318731.9 8
98.0349 319176.5 8
101.0386 1040965.9 28
102.034 369295.8 10
102.0464 1855606.9 50
103.0542 9966321 273
104.0494 2802694.5 76
105.0335 3220259.5 88
105.0447 7990189.5 219
106.0399 2958413 81
106.0526 466163.8 12
106.0651 943109.6 25
107.0492 6861615.5 188
108.0555 185315 5
109.0509 2863651.2 78
110.0587 1089193.4 29
111.0666 385288.3 10
113.0386 1578046.4 43
114.0339 1354964 37
114.0463 214498.1 5
115.0417 273976.7 7
115.0542 1354065.2 37
116.0495 4809084 131
117.0448 529630.1 14
117.0573 2135630.2 58
118.0405 253121.3 6
118.0526 826708.6 22
118.0651 2363413.2 64
119.0492 1119365.8 30
119.0605 366624.7 10
120.0446 465788.8 12
120.0557 365214.3 10
121.0396 221333.2 6
123.0665 3922346.8 107
124.0744 916826.8 25
126.0342 90697.9 2
127.0417 800265.4 21
128.0495 6447515.5 176
129.0336 227127 6
129.0447 4054515.5 111
129.0574 329075.5 9
130.04 772205.8 21
130.0526 348198.9 9
130.0651 3003330 82
131.0492 3626297.2 99
131.0603 1419305 38
132.0445 444380.4 12
132.0682 282700.2 7
133.0285 628411.3 17
133.0523 566729.2 15
133.0633 224569.1 6
133.0758 245330.4 6
134.06 803037.2 22
134.0714 70824.4 1
135.0439 830782.1 22
135.0553 297695.9 8
135.0662 346975.5 9
136.0503 391414.3 10
140.0494 2412058.8 66
141.0449 355583.9 9
141.0571 267498.3 7
142.0526 1094736.6 30
143.0604 1752922.2 48
144.0446 300449.5 8
144.0557 747091.8 20
144.0681 229809.4 6
145.0521 103246.8 2
145.076 920912.6 25
146.0601 1693636.4 46
147.0554 106998.4 2
147.0665 873138.2 23
148.0394 65864.1 1
148.0746 220267.5 6
151.039 1741297.9 47
153.0448 818744.1 22
154.04 479209.9 13
154.0527 219433.6 6
155.0478 87491.9 2
155.0603 1204663.4 33
156.0445 1390656.1 38
156.0551 337956.9 9
157.0521 204058.9 5
157.0636 334457.1 9
157.0758 62685.3 1
158.0475 185827.7 5
158.0602 113428.1 3
158.0711 288692.7 7
159.0553 260413.9 7
159.0664 360449 9
160.0744 193675.9 5
160.0869 77794.8 2
161.0822 639616.4 17
166.0524 72619.8 1
168.0556 196630.2 5
169.0638 77851 2
170.0713 996504.7 27
171.0553 959902.9 26
171.0666 305375.7 8
171.0788 74578.5 2
172.0743 977115.6 26
173.0711 82591.8 2
173.0821 456849.5 12
175.0393 71829.6 1
180.0556 60013.6 1
181.0633 102037.8 2
182.0715 106831.3 2
184.0744 112726.5 3
185.0822 1167759.6 32
186.0661 90361.4 2
186.0899 219656.3 6
187.098 439325.2 12
188.0822 82266.9 2
197.0819 94747.6 2
198.0664 113589.1 3
213.077 354471.2 9
//
