ACCESSION: MSBNK-Eawag-EQ364509
RECORD_TITLE: Diaveridine; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0udi-9300000000-c057799e3b3c83e035dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 0.47
53.0134 C2HN2+ 1 53.0134 -0.08
53.0386 C4H5+ 1 53.0386 0.44
54.0339 C3H4N+ 1 54.0338 0.45
55.0179 C3H3O+ 1 55.0178 0.16
55.0291 C2H3N2+ 1 55.0291 0.1
55.0416 C3H5N+ 1 55.0417 -0.01
56.0369 C2H4N2+ 1 56.0369 0.01
56.0495 C3H6N+ 1 56.0495 -0.1
61.0072 C5H+ 1 61.0073 -1.74
62.0151 C5H2+ 1 62.0151 -0.67
63.0229 C5H3+ 1 63.0229 0.06
64.0182 C4H2N+ 1 64.0182 -0.24
64.0307 C5H4+ 1 64.0308 -0.96
65.0386 C5H5+ 1 65.0386 -0.25
66.0212 C3H2N2+ 1 66.0212 -0.45
66.0338 C4H4N+ 1 66.0338 -0.24
66.0464 C5H6+ 1 66.0464 -0.78
67.0291 C3H3N2+ 1 67.0291 -0.22
67.0416 C4H5N+ 1 67.0417 -0.46
67.0542 C5H7+ 1 67.0542 -0.84
68.0242 C2H2N3+ 1 68.0243 -1.08
68.0369 C3H4N2+ 1 68.0369 -0.14
69.0322 C2H3N3+ 1 69.0321 0.17
69.0447 C3H5N2+ 1 69.0447 -0.5
70.04 C2H4N3+ 1 70.04 0.09
70.0525 C3H6N2+ 1 70.0525 -0.57
75.0229 C6H3+ 1 75.0229 -0.75
76.0307 C6H4+ 1 76.0308 -0.41
77.0385 C6H5+ 1 77.0386 -0.73
78.0338 C5H4N+ 1 78.0338 -0.2
78.0464 C6H6+ 1 78.0464 0.24
79.029 C4H3N2+ 1 79.0291 -0.44
79.0542 C6H7+ 1 79.0542 -0.34
80.0369 C4H4N2+ 1 80.0369 -0.62
80.0494 C5H6N+ 1 80.0495 -0.69
81.0447 C4H5N2+ 1 81.0447 -0.18
82.04 C3H4N3+ 1 82.04 0.2
82.0525 C4H6N2+ 1 82.0525 -0.48
83.0477 C3H5N3+ 1 83.0478 -0.83
87.023 C7H3+ 1 87.0229 0.38
88.0183 C6H2N+ 1 88.0182 1.3
88.0307 C7H4+ 1 88.0308 -1.04
89.0386 C7H5+ 1 89.0386 -0.07
90.0339 C6H4N+ 1 90.0338 0.27
90.0464 C7H6+ 1 90.0464 0.32
91.0417 C6H5N+ 1 91.0417 0.1
91.0542 C7H7+ 1 91.0542 0.15
92.0495 C6H6N+ 1 92.0495 0.16
93.0448 C5H5N2+ 1 93.0447 0.38
93.0574 C6H7N+ 1 93.0573 1.07
95.0491 C6H7O+ 1 95.0491 -0.01
96.0443 C5H6NO+ 1 96.0444 -0.52
96.0556 C4H6N3+ 1 96.0556 -0.25
97.0636 C4H7N3+ 1 97.0634 1.46
98.0348 C3H4N3O+ 1 98.0349 -0.59
101.0386 C8H5+ 1 101.0386 0.13
102.0338 C7H4N+ 1 102.0338 -0.35
102.0464 C8H6+ 1 102.0464 -0.11
103.0542 C8H7+ 1 103.0542 -0.16
104.0494 C7H6N+ 1 104.0495 -0.34
105.0335 C7H5O+ 1 105.0335 0.27
105.0447 C6H5N2+ 1 105.0447 0.05
106.0398 C5H4N3+ 1 106.04 -1.73
106.0526 C6H6N2+ 1 106.0525 0.66
106.0651 C7H8N+ 1 106.0651 -0.15
107.0492 C7H7O+ 1 107.0491 0.18
108.0558 C5H6N3+ 1 108.0556 1.35
109.0509 C4H5N4+ 1 109.0509 0.25
110.0587 C4H6N4+ 1 110.0587 0.2
111.0664 C4H7N4+ 1 111.0665 -1.37
113.0386 C9H5+ 1 113.0386 -0.24
114.0338 C8H4N+ 1 114.0338 0.04
114.0463 C9H6+ 1 114.0464 -0.63
115.0417 C8H5N+ 1 115.0417 -0.01
115.0542 C9H7+ 1 115.0542 0.2
116.0495 C8H6N+ 1 116.0495 -0.05
117.0447 C7H5N2+ 1 117.0447 -0.04
117.0573 C8H7N+ 1 117.0573 -0.09
118.04 C6H4N3+ 1 118.04 0.65
118.0525 C7H6N2+ 1 118.0525 -0.25
118.0651 C8H8N+ 1 118.0651 -0.13
119.0491 C8H7O+ 1 119.0491 0.07
119.0604 C7H7N2+ 1 119.0604 0.38
120.0444 C7H6NO+ 1 120.0444 -0.09
120.0556 C6H6N3+ 1 120.0556 0.14
121.0396 C6H5N2O+ 1 121.0396 -0.32
123.0665 C5H7N4+ 1 123.0665 -0.1
124.0743 C5H8N4+ 1 124.0743 -0.55
126.0339 C9H4N+ 1 126.0338 0.35
127.0417 C9H5N+ 1 127.0417 0.23
128.0494 C9H6N+ 1 128.0495 -0.36
129.0447 C8H5N2+ 1 129.0447 -0.27
129.0573 C9H7N+ 1 129.0573 -0.16
130.0401 C7H4N3+ 1 130.04 0.82
130.0526 C8H6N2+ 1 130.0525 0.31
130.0651 C9H8N+ 1 130.0651 -0.04
131.0493 C9H7O+ 1 131.0491 0.98
131.0604 C8H7N2+ 1 131.0604 0.27
132.0442 C8H6NO+ 1 132.0444 -1.74
132.0563 C9H8O+ 1 132.057 -4.97
132.0679 C8H8N2+ 1 132.0682 -2.04
133.0285 C8H5O2+ 1 133.0284 0.41
133.052 C8H7NO+ 1 133.0522 -1.32
134.0599 C8H8NO+ 1 134.06 -1.42
135.044 C8H7O2+ 1 135.0441 -0.56
135.0552 C7H7N2O+ 1 135.0553 -0.44
135.0667 C6H7N4+ 1 135.0665 1.09
136.0506 C6H6N3O+ 1 136.0505 0.31
140.0496 C10H6N+ 1 140.0495 0.75
141.0445 C9H5N2+ 1 141.0447 -1.8
142.0526 C9H6N2+ 1 142.0525 0.43
143.0604 C9H7N2+ 1 143.0604 -0.1
144.0443 C9H6NO+ 1 144.0444 -0.77
144.0556 C8H6N3+ 1 144.0556 -0.23
145.0759 C9H9N2+ 1 145.076 -1.07
146.0601 C9H8NO+ 1 146.06 0.27
147.0665 C7H7N4+ 1 147.0665 -0.49
148.0744 C7H8N4+ 1 148.0743 0.62
151.039 C8H7O3+ 1 151.039 0.46
153.0447 C10H5N2+ 1 153.0447 -0.16
154.0398 C9H4N3+ 1 154.04 -1.19
154.0525 C10H6N2+ 1 154.0525 -0.19
155.0473 C9H5N3+ 1 155.0478 -2.89
155.0606 C10H7N2+ 1 155.0604 1.2
156.0444 C10H6NO+ 1 156.0444 -0.19
156.0556 C9H6N3+ 1 156.0556 -0.47
157.0637 C9H7N3+ 1 157.0634 1.73
158.071 C9H8N3+ 1 158.0713 -1.54
159.0553 C9H7N2O+ 1 159.0553 0.13
159.0663 C8H7N4+ 1 159.0665 -1.09
161.0822 C8H9N4+ 1 161.0822 -0.14
168.0558 C10H6N3+ 1 168.0556 0.93
170.0711 C10H8N3+ 1 170.0713 -0.73
171.0555 C10H7N2O+ 1 171.0553 1.06
171.0664 C9H7N4+ 1 171.0665 -0.66
172.0741 C9H8N4+ 1 172.0743 -1.61
173.0822 C9H9N4+ 1 173.0822 0.45
182.0721 C11H8N3+ 2 182.0713 4.48
184.0747 C10H8N4+ 1 184.0743 1.81
185.0823 C10H9N4+ 1 185.0822 0.74
186.0662 C10H8N3O+ 1 186.0662 0.28
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
50.0151 3851516.8 158
51.023 5736150.5 235
52.0182 6149781.5 252
53.0134 620801.9 25
53.0386 4718108.5 194
54.0339 24289456 999
55.0179 1171002.8 48
55.0291 737279.4 30
55.0416 1331059.1 54
56.0369 614587 25
56.0495 72584.2 2
61.0072 100046.6 4
62.0151 710790.6 29
63.0229 5565649 228
64.0182 620026.8 25
64.0307 305653.9 12
65.0022 253466.3281 10
65.0386 4666242.5 191
66.0212 470876.9 19
66.0338 262205.4 10
66.0464 417895.5 17
67.0291 1216071 50
67.0416 579524.8 23
67.0542 301052.8 12
68.0242 908952.1 37
68.0369 2208465.5 90
69.0322 61219 2
69.0447 1205037.1 49
70.04 412155.5 16
70.0525 57509.2 2
74.015 481135.625 19
75.0229 4581141.5 188
76.0181 618318.5625 25
76.0307 653763.8 26
77.0385 9344026 384
78.0338 1032734.1 42
78.0464 1484433.6 61
79.029 3258613.2 134
79.0416 321873.9063 13
79.0542 2463488 101
80.0369 447076.5 18
80.0494 757935.5 31
81.0335 898494.0625 36
81.0447 11268139 463
82.04 438208.8 18
82.0525 288184.2 11
83.0477 1026591.6 42
87.023 559026.3 22
88.0183 454568.2 18
88.0307 281485.4 11
89.0386 11900100 489
90.0339 1474758.9 60
90.0464 1002222.2 41
91.0417 791448.9 32
91.0542 4384264.5 180
92.0495 576649.1 23
93.0448 296454.6 12
93.0574 349168 14
95.0491 12543451 515
96.0443 669702.9 27
96.0556 1124989.6 46
97.0636 106492.7 4
98.0348 54270.1 2
100.0181 381213.4063 15
101.0386 846786.9 34
102.0338 854347.2 35
102.0464 2212287 90
103.0417 500984.8125 20
103.0542 4145337.2 170
104.0494 2147945 88
105.0335 2436453 100
105.0447 10596708 435
106.0398 652720.2 26
106.0526 235956.8 9
106.0651 438654.6 18
107.0492 2400285.8 98
108.0558 56506.3 2
109.0509 1457812.5 59
110.0587 192385.2 7
111.0664 63012.6 2
113.0386 1526893.1 62
114.0338 1636422.8 67
114.0463 180443.6 7
115.0417 645512.4 26
115.0542 738814.8 30
116.0495 2798272.2 115
117.0447 494398 20
117.0573 1739853.5 71
118.04 87100.9 3
118.0525 660854.4 27
118.0651 648535.4 26
119.0491 679400.5 27
119.0604 311553.9 12
120.0444 297764.2 12
120.0556 303973 12
121.0396 283799.8 11
123.0665 817422.2 33
124.0743 226258 9
126.0339 246582.6 10
127.0417 952514.4 39
128.0494 2082911.6 85
129.0447 3480112.8 143
129.0573 207915.1 8
130.0401 980536.2 40
130.0526 95095.8 3
130.0651 1044513.2 42
131.0493 600567.5 24
131.0604 844296.4 34
132.0442 194524.9 8
132.0563 102412 4
132.0679 81292.4 3
133.0285 219032.1 9
133.052 101184.2 4
134.0599 376551.7 15
135.044 185046.4 7
135.0552 182520.2 7
135.0667 70680.3 2
136.0506 283860.8 11
140.0496 693115.9 28
141.0445 322387.2 13
142.0526 987952.3 40
143.0604 589379.5 24
144.0443 103550.7 4
144.0556 433019 17
145.0759 47768 1
146.0601 661324.8 27
147.0665 399636.3 16
148.0744 52252.5 2
151.039 585608.5 24
153.0447 383770.1 15
154.0398 358251.8 14
154.0525 62053.9 2
155.0473 72008.1 2
155.0606 349992.8 14
156.0444 323622.8 13
156.0556 102203.6 4
157.0637 56121.3 2
158.071 55182.8 2
159.0553 57044.8 2
159.0663 47186.4 1
161.0822 224795.8 9
168.0558 70622.5 2
170.0711 97393.8 4
171.0555 115296.4 4
171.0664 89759.3 3
172.0741 81685.7 3
173.0822 184240.7 7
182.0721 45093 1
184.0747 51771.7 2
185.0823 283150.1 11
186.0662 72416.7 2
//
