ACCESSION: MSBNK-Eawag-EQ364507
RECORD_TITLE: Diaveridine; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-001i-6900000000-65c63088f05b56c4defe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 -0.52
52.0182 C3H2N+ 1 52.0182 -0.11
53.0134 C2HN2+ 1 53.0134 -0.27
53.0386 C4H5+ 1 53.0386 0.25
54.0339 C3H4N+ 1 54.0338 0.45
55.0178 C3H3O+ 1 55.0178 -0.2
55.0417 C3H5N+ 1 55.0417 0.35
56.0369 C2H4N2+ 1 56.0369 -0.17
56.0495 C3H6N+ 1 56.0495 -0.1
60.0556 CH6N3+ 1 60.0556 0.11
63.0229 C5H3+ 1 63.0229 -0.1
65.0385 C5H5+ 1 65.0386 -0.87
66.0212 C3H2N2+ 1 66.0212 -1.05
67.029 C3H3N2+ 1 67.0291 -0.66
67.0542 C5H7+ 1 67.0542 -0.4
68.0243 C2H2N3+ 1 68.0243 -0.35
68.0369 C3H4N2+ 1 68.0369 -0.14
69.0447 C3H5N2+ 1 69.0447 -0.07
70.0399 C2H4N3+ 1 70.04 -0.62
72.0317 C2H4N2O+ 1 72.0318 -1.45
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 0.36
79.0291 C4H3N2+ 1 79.0291 -0.18
79.0542 C6H7+ 1 79.0542 -0.34
80.0369 C4H4N2+ 1 80.0369 -0.24
80.0494 C5H6N+ 1 80.0495 -0.94
80.0619 C6H8+ 1 80.0621 -1.64
81.0447 C4H5N2+ 1 81.0447 -0.18
82.0525 C4H6N2+ 1 82.0525 -0.73
83.0477 C3H5N3+ 1 83.0478 -0.58
84.0556 C3H6N3+ 1 84.0556 0.31
86.0587 C2H6N4+ 1 86.0587 0.14
89.0386 C7H5+ 1 89.0386 -0.3
90.0464 C7H6+ 1 90.0464 0.2
91.0542 C7H7+ 1 91.0542 0.26
92.0494 C6H6N+ 1 92.0495 -0.5
93.0336 C6H5O+ 1 93.0335 1.17
93.0573 C6H7N+ 1 93.0573 -0.22
94.0401 C4H4N3+ 1 94.04 1.13
95.0492 C6H7O+ 1 95.0491 0.3
96.0443 C5H6NO+ 1 96.0444 -1.25
96.0556 C4H6N3+ 1 96.0556 -0.14
97.0634 C4H7N3+ 1 97.0634 -0.6
98.0349 C3H4N3O+ 1 98.0349 -0.39
101.0385 C8H5+ 1 101.0386 -0.56
102.0464 C8H6+ 1 102.0464 -0.41
103.0542 C8H7+ 1 103.0542 0.03
104.0494 C7H6N+ 1 104.0495 -0.34
105.0335 C7H5O+ 1 105.0335 -0.01
105.0447 C6H5N2+ 1 105.0447 0.05
105.0698 C8H9+ 1 105.0699 -0.54
106.04 C5H4N3+ 1 106.04 -0.03
106.0651 C7H8N+ 1 106.0651 -0.15
107.0492 C7H7O+ 1 107.0491 0.18
108.0568 C7H8O+ 1 108.057 -1.26
109.0285 C6H5O2+ 1 109.0284 0.41
109.0509 C4H5N4+ 1 109.0509 -0.02
110.0587 C4H6N4+ 1 110.0587 0.2
111.0665 C4H7N4+ 1 111.0665 0.07
113.0386 C9H5+ 1 113.0386 0.38
114.0338 C8H4N+ 1 114.0338 0.13
114.0463 C9H6+ 1 114.0464 -1.33
115.0543 C9H7+ 1 115.0542 0.55
116.0495 C8H6N+ 1 116.0495 0.04
117.0447 C7H5N2+ 1 117.0447 -0.04
117.0572 C8H7N+ 1 117.0573 -0.43
118.0414 C8H6O+ 1 118.0413 0.88
118.0526 C7H6N2+ 1 118.0525 0.26
118.0651 C8H8N+ 1 118.0651 -0.22
119.0494 C8H7O+ 1 119.0491 1.75
119.0605 C7H7N2+ 1 119.0604 0.63
120.0443 C7H6NO+ 1 120.0444 -0.34
120.0808 C8H10N+ 1 120.0808 0.29
122.0602 C7H8NO+ 1 122.06 1.39
123.0665 C5H7N4+ 1 123.0665 -0.02
124.0744 C5H8N4+ 1 124.0743 0.26
127.0417 C9H5N+ 1 127.0417 0.31
128.0495 C9H6N+ 1 128.0495 0.03
129.0334 C9H5O+ 1 129.0335 -0.47
129.0447 C8H5N2+ 1 129.0447 -0.19
129.0573 C9H7N+ 1 129.0573 0.07
130.0652 C9H8N+ 1 130.0651 0.42
131.0492 C9H7O+ 1 131.0491 0.37
131.0602 C8H7N2+ 1 131.0604 -1.03
132.0444 C8H6NO+ 1 132.0444 0.38
132.0567 C9H8O+ 1 132.057 -2.09
132.0682 C8H8N2+ 1 132.0682 -0.38
133.0285 C8H5O2+ 1 133.0284 0.63
133.0524 C8H7NO+ 1 133.0522 1.09
133.0639 C7H7N3+ 1 133.0634 3.47
133.076 C8H9N2+ 1 133.076 -0.34
134.06 C8H8NO+ 1 134.06 -0.38
134.0712 C7H8N3+ 1 134.0713 -0.55
135.044 C8H7O2+ 1 135.0441 -0.41
135.0553 C7H7N2O+ 1 135.0553 -0.29
135.0666 C6H7N4+ 1 135.0665 0.57
140.0495 C10H6N+ 1 140.0495 -0.11
141.0447 C9H5N2+ 1 141.0447 0.18
141.0574 C10H7N+ 1 141.0573 0.35
142.0527 C9H6N2+ 1 142.0525 0.85
142.0652 C10H8N+ 1 142.0651 0.73
143.0604 C9H7N2+ 1 143.0604 0.32
144.0444 C9H6NO+ 1 144.0444 0.21
144.0558 C8H6N3+ 1 144.0556 1.22
144.0681 C9H8N2+ 1 144.0682 -0.55
145.0521 C9H7NO+ 1 145.0522 -1.14
145.0761 C9H9N2+ 1 145.076 0.17
146.06 C9H8NO+ 1 146.06 -0.28
146.0714 C8H8N3+ 1 146.0713 0.59
146.084 C9H10N2+ 1 146.0838 0.89
147.0665 C7H7N4+ 1 147.0665 0.12
148.0394 C8H6NO2+ 1 148.0393 0.71
148.0747 C7H8N4+ 1 148.0743 2.18
150.055 C8H8NO2+ 1 150.055 0.37
151.0389 C8H7O3+ 1 151.039 -0.27
151.0752 C9H11O2+ 1 151.0754 -1.3
153.0447 C10H5N2+ 1 153.0447 -0.23
155.0604 C10H7N2+ 1 155.0604 0.16
156.0444 C10H6NO+ 1 156.0444 0
156.0553 C9H6N3+ 1 156.0556 -2.07
157.0522 C10H7NO+ 1 157.0522 -0.22
157.0636 C9H7N3+ 1 157.0634 0.9
157.0761 C10H9N2+ 1 157.076 0.54
158.0474 C9H6N2O+ 1 158.0475 -0.09
158.0601 C10H8NO+ 1 158.06 0.69
158.071 C9H8N3+ 1 158.0713 -2.05
159.0442 C10H7O2+ 1 159.0441 1.16
159.0553 C9H7N2O+ 1 159.0553 -0.06
159.0675 C10H9NO+ 1 159.0679 -2.55
160.0743 C8H8N4+ 1 160.0743 -0.11
160.0869 C9H10N3+ 1 160.0869 0.04
161.0822 C8H9N4+ 1 161.0822 0.05
162.0901 C8H10N4+ 1 162.09 0.63
168.0557 C10H6N3+ 1 168.0556 0.34
169.0634 C10H7N3+ 1 169.0634 -0.35
170.0713 C10H8N3+ 1 170.0713 -0.02
171.0553 C10H7N2O+ 1 171.0553 -0.11
171.0669 C9H7N4+ 1 171.0665 2.26
171.0791 C10H9N3+ 1 171.0791 0.12
172.0744 C9H8N4+ 1 172.0743 0.42
172.0865 C10H10N3+ 1 172.0869 -2.69
173.071 C10H9N2O+ 1 173.0709 0.12
173.0822 C9H9N4+ 1 173.0822 0.27
174.0551 C10H8NO2+ 1 174.055 0.72
174.0788 C10H10N2O+ 1 174.0788 0.09
174.0899 C9H10N4+ 1 174.09 -0.27
175.039 C10H7O3+ 1 175.039 0
175.0863 C10H11N2O+ 1 175.0866 -1.71
175.0978 C9H11N4+ 1 175.0978 -0.19
176.0697 C8H8N4O+ 1 176.0693 2.37
180.0555 C11H6N3+ 1 180.0556 -0.85
181.0634 C11H7N3+ 1 181.0634 -0.32
182.0714 C11H8N3+ 1 182.0713 0.8
183.0557 C11H7N2O+ 1 183.0553 2.03
183.0794 C11H9N3+ 1 183.0791 1.43
184.0394 C11H6NO2+ 1 184.0393 0.41
184.0631 C11H8N2O+ 1 184.0631 0.09
184.0745 C10H8N4+ 1 184.0743 0.72
185.0822 C10H9N4+ 1 185.0822 0.31
186.0664 C10H8N3O+ 1 186.0662 1.14
186.0901 C10H10N4+ 1 186.09 0.6
187.0979 C10H11N4+ 1 187.0978 0.31
188.0815 C10H10N3O+ 1 188.0818 -1.75
197.0824 C11H9N4+ 1 197.0822 1.36
198.0665 C11H8N3O+ 1 198.0662 1.78
198.0902 C11H10N4+ 1 198.09 0.82
199.0739 C11H9N3O+ 1 199.074 -0.72
199.098 C11H11N4+ 1 199.0978 0.99
200.0816 C11H10N3O+ 1 200.0818 -0.94
201.066 C11H9N2O2+ 1 201.0659 0.98
203.0926 C10H11N4O+ 1 203.0927 -0.53
213.0773 C11H9N4O+ 1 213.0771 0.86
214.0851 C11H10N4O+ 1 214.0849 0.69
215.0928 C11H11N4O+ 1 215.0927 0.34
226.0609 C12H8N3O2+ 1 226.0611 -0.81
243.088 C12H11N4O2+ 1 243.0877 1.43
245.1038 C12H13N4O2+ 1 245.1033 1.95
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
50.0151 237705.2 2
51.0229 215433.5 2
52.0182 2214412.8 27
53.0134 221331.9 2
53.0386 1183719.1 14
54.0339 20696768 252
55.0178 414264.7 5
55.0417 375750.5 4
56.0369 230953.5 2
56.0495 236521.9 2
60.0556 658461.1 8
63.0229 247328.1 3
65.0385 840421.2 10
66.0212 125219 1
67.029 262988.1 3
67.0542 97344.7 1
68.0243 449472.6 5
68.0369 6089870.5 74
69.0447 1323002.1 16
70.0399 656953.2 8
72.0317 338290.9 4
77.0385 2665815.2 32
78.0464 642450.6 7
79.0291 5120892.5 62
79.0542 4044445 49
80.0369 239156.1 2
80.0494 217571.1 2
80.0619 242089.4 2
81.0447 81786456 999
82.0525 568672.4 6
83.0477 2998866.2 36
84.0556 112070.2 1
86.0587 222186.1 2
89.0386 2335915.5 28
90.0464 531974.7 6
91.0542 2246679 27
92.0494 293002.8 3
93.0336 104432.4 1
93.0573 199635.2 2
94.0401 324479.5 3
95.0492 4713351.5 57
96.0443 94272.2 1
96.0556 1222465.6 14
97.0634 514381.9 6
98.0349 106201.2 1
101.0385 254075.2 3
102.0464 836308.1 10
103.0542 9362214 114
104.0494 1429444.8 17
105.0335 1586638.5 19
105.0447 2803881.8 34
105.0698 365268 4
106.04 7719271.5 94
106.0651 955729.1 11
107.0492 15174755 185
108.0568 449861.4 5
109.0285 202230.5 2
109.0509 3522510.5 43
110.0587 5355138 65
111.0665 1270347.2 15
113.0386 457257.8 5
114.0338 308228.6 3
114.0463 120062.4 1
115.0543 1388105.6 16
116.0495 3838904.2 46
117.0447 95949.7 1
117.0572 1071608.5 13
118.0414 195766.5 2
118.0526 476048.9 5
118.0651 2244700.5 27
119.0494 488215.8 5
119.0605 454580.1 5
120.0443 382443.4 4
120.0808 292517.8 3
122.0602 119709 1
123.0665 25992522 317
124.0744 2585525.2 31
127.0417 310209.1 3
128.0495 7702305 94
129.0334 300584.2 3
129.0447 1213037.5 14
129.0573 396706.2 4
130.0652 6534745.5 79
131.0492 9056719 110
131.0602 1839397.2 22
132.0444 1129975.6 13
132.0567 483333 5
132.0682 298062.6 3
133.0285 567052.6 6
133.0524 604161.1 7
133.0639 447612.7 5
133.076 967546.7 11
134.06 1101178.4 13
134.0712 210325.9 2
135.044 3179629.5 38
135.0553 224160.1 2
135.0666 588489.6 7
140.0495 4300122.5 52
141.0447 473169.3 5
141.0574 362978.6 4
142.0527 463925.2 5
142.0652 117074.9 1
143.0604 2352610 28
144.0444 732189.3 8
144.0558 630369.5 7
144.0681 242225.1 2
145.0521 265508.7 3
145.0761 3710702 45
146.06 2783636.8 34
146.0714 322536.8 3
146.084 238404.6 2
147.0665 870290.5 10
148.0394 501567.4 6
148.0747 1001914.6 12
150.055 369888.5 4
151.0389 1295876.5 15
151.0752 364549.6 4
153.0447 753383.7 9
155.0604 3310291 40
156.0444 4597241 56
156.0553 230689.4 2
157.0522 333921.2 4
157.0636 319724.3 3
157.0761 378784.6 4
158.0474 245140 2
158.0601 2047186.5 25
158.071 910675 11
159.0442 560747.8 6
159.0553 509215.2 6
159.0675 946288.9 11
160.0743 536134 6
160.0869 310743.4 3
161.0822 1710630.2 20
162.0901 94146.6 1
168.0557 428487.5 5
169.0634 107079.3 1
170.0713 3515435.5 42
171.0553 1815927.6 22
171.0669 106709.5 1
171.0791 969125.1 11
172.0744 2592731.8 31
172.0865 1066669 13
173.071 1613439.6 19
173.0822 912544.9 11
174.0551 207263.6 2
174.0788 248488.9 3
174.0899 274146.9 3
175.039 199731.8 2
175.0863 98562.1 1
175.0978 616334.9 7
176.0697 408021.9 4
180.0555 83458.9 1
181.0634 404493.8 4
182.0714 817552.5 9
183.0557 578943.1 7
183.0794 376158.8 4
184.0394 203377.8 2
184.0631 95659.8 1
184.0745 255542.5 3
185.0822 1689152.9 20
186.0664 484065.7 5
186.0901 837235.3 10
187.0979 5269766 64
188.0815 186315.1 2
197.0824 498879 6
198.0665 650391.8 7
198.0902 128596.9 1
199.0739 728898.4 8
199.098 641897.9 7
200.0816 508071.5 6
201.066 765443.3 9
203.0926 465241.3 5
213.0773 514329.6 6
214.0851 574462.2 7
215.0928 1148219.8 14
226.0609 105134.2 1
243.088 681815.1 8
245.1038 625326.2 7
//
