ACCESSION: MSBNK-Eawag-EQ311605
RECORD_TITLE: Pendimethalin; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3116
CH$NAME: Pendimethalin
CH$NAME: (3,4-dimethyl-2,6-dinitro-phenyl)-(1-ethylpropyl)amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H19N3O4
CH$EXACT_MASS: 281.13756
CH$SMILES: [O-][N+](=O)c1c(c(cc([N+]([O-])=O)c1NC(CC)CC)C)C
CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
CH$LINK: CAS
40487-42-1
CH$LINK: KEGG
C11019
CH$LINK: PUBCHEM
CID:38479
CH$LINK: INCHIKEY
CHIFOSRWCNZCFN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
35265
CH$LINK: COMPTOX
DTXSID7024245
AC$INSTRUMENT: Q Exactive 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$CHROMATOGRAPHY: RETENTION_TIME 16.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 212.0667
MS$FOCUSED_ION: PRECURSOR_M/Z 282.1448
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$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$SPLASH: splash10-00kg-5900000000-8fbf81af60dee530b804
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0153 C4H2+ 1 50.0151 2.97
51.023 C4H3+ 1 51.0229 0.85
52.0183 C3H2N+ 1 52.0182 2.59
53.0023 C3HO+ 1 53.0022 2.43
53.0387 C4H5+ 1 53.0386 1.57
53.9976 C2NO+ 1 53.9974 3.52
54.0339 C3H4N+ 1 54.0338 1.19
56.0496 C3H6N+ 1 56.0495 2.93
63.023 C5H3+ 1 63.0229 0.69
64.0182 C4H2N+ 1 64.0182 -0.09
64.0308 C5H4+ 1 64.0308 0.91
65.0261 C4H3N+ 1 65.026 1.22
65.0386 C5H5+ 1 65.0386 0.51
66.0213 C3H2N2+ 1 66.0212 0.31
66.0339 C4H4N+ 1 66.0338 0.52
66.0464 C5H6+ 1 66.0464 0.43
67.0179 C4H3O+ 1 67.0178 0.43
67.0291 C3H3N2+ 1 67.0291 0.08
67.0417 C4H5N+ 1 67.0417 0.44
67.0543 C5H7+ 1 67.0542 0.5
68.0132 C3H2NO+ 1 68.0131 1.03
68.0495 C4H6N+ 1 68.0495 0.51
69.0083 C2HN2O+ 1 69.0083 0.16
69.0335 C4H5O+ 1 69.0335 -0.31
69.9924 C2NO2+ 1 69.9924 0.5
70.0652 C4H8N+ 1 70.0651 1.2
71.0855 C5H11+ 1 71.0855 0.19
76.0182 C5H2N+ 1 76.0182 0.06
76.0307 C6H4+ 1 76.0308 -0.41
77.026 C5H3N+ 1 77.026 0.25
77.0387 C6H5+ 1 77.0386 0.95
78.0339 C5H4N+ 1 78.0338 0.57
78.0464 C6H6+ 1 78.0464 -0.02
79.0291 C4H3N2+ 1 79.0291 0.7
79.0417 C5H5N+ 1 79.0417 0.5
79.0543 C6H7+ 1 79.0542 0.42
80.0495 C5H6N+ 1 80.0495 0.43
81.0335 C5H5O+ 1 81.0335 0.23
81.0448 C4H5N2+ 1 81.0447 1.18
81.0574 C5H7N+ 1 81.0573 0.98
82.0289 C4H4NO+ 1 82.0287 1.58
82.0413 C5H6O+ 1 82.0413 0.17
82.0653 C5H8N+ 1 82.0651 2.12
83.0366 C4H5NO+ 1 83.0366 0.3
83.0492 C5H7O+ 1 83.0491 0.35
84.0446 C4H6NO+ 1 84.0444 2.73
89.0385 C7H5+ 1 89.0386 -0.75
90.0339 C6H4N+ 1 90.0338 0.38
90.0464 C7H6+ 1 90.0464 0.32
91.0417 C6H5N+ 1 91.0417 0.21
91.0543 C7H7+ 1 91.0542 0.48
92.0369 C5H4N2+ 1 92.0369 0.22
92.0495 C6H6N+ 1 92.0495 0.16
93.0085 C4HN2O+ 1 93.0083 1.3
93.0334 C6H5O+ 1 93.0335 -0.55
93.0447 C5H5N2+ 1 93.0447 -0.05
93.0573 C6H7N+ 1 93.0573 0.1
94.0288 C5H4NO+ 1 94.0287 0.85
94.0413 C6H6O+ 1 94.0413 -0.07
94.0525 C5H6N2+ 1 94.0525 -0.1
94.0651 C6H8N+ 1 94.0651 -0.17
95.0364 C5H5NO+ 1 95.0366 -1.53
95.0492 C6H7O+ 1 95.0491 0.3
95.0604 C5H7N2+ 1 95.0604 0.37
96.0444 C5H6NO+ 1 96.0444 0.41
96.057 C6H8O+ 1 96.057 0.77
98.0601 C5H8NO+ 1 98.06 0.4
102.0339 C7H4N+ 1 102.0338 0.24
103.0292 C6H3N2+ 1 103.0291 0.83
103.0417 C7H5N+ 1 103.0417 0.38
104.0369 C6H4N2+ 1 104.0369 0.39
104.0495 C7H6N+ 1 104.0495 0.52
105.0448 C6H5N2+ 1 105.0447 0.43
106.0288 C6H4NO+ 1 106.0287 0.85
106.0414 C7H6O+ 1 106.0413 0.6
106.0525 C6H6N2+ 1 106.0525 0
106.0652 C7H8N+ 1 106.0651 0.23
107.024 C5H3N2O+ 1 107.024 -0.27
107.0366 C6H5NO+ 1 107.0366 0.04
107.0605 C6H7N2+ 1 107.0604 0.7
108.0444 C6H6NO+ 1 108.0444 0.55
108.0681 C6H8N2+ 1 108.0682 -1.01
109.0396 C5H5N2O+ 1 109.0396 0.1
109.0522 C6H7NO+ 1 109.0522 0.14
110.0601 C6H8NO+ 1 110.06 0.36
116.0495 C8H6N+ 1 116.0495 0.12
117.0448 C7H5N2+ 1 117.0447 0.39
117.0574 C8H7N+ 1 117.0573 0.68
118.0525 C7H6N2+ 1 118.0525 -0.08
118.065 C8H8N+ 1 118.0651 -0.73
119.0604 C7H7N2+ 1 119.0604 0.38
120.0194 C5H2N3O+ 1 120.0192 0.93
120.0444 C7H6NO+ 1 120.0444 0.16
120.0557 C6H6N3+ 1 120.0556 0.55
120.0682 C7H8N2+ 1 120.0682 0.25
121.0033 C5HN2O2+ 1 121.0033 0.8
121.0396 C6H5N2O+ 1 121.0396 0.09
121.0521 C7H7NO+ 1 121.0522 -0.54
121.0638 C6H7N3+ 1 121.0634 2.57
121.076 C7H9N2+ 1 121.076 -0.45
122.0474 C6H6N2O+ 1 122.0475 -0.12
122.0601 C7H8NO+ 1 122.06 0.08
123.0552 C6H7N2O+ 1 123.0553 -0.56
124.0391 C6H6NO2+ 1 124.0393 -2.05
126.055 C6H8NO2+ 1 126.055 0.04
129.0448 C8H5N2+ 1 129.0447 0.27
130.0401 C7H4N3+ 1 130.04 0.59
130.0526 C8H6N2+ 1 130.0525 0.77
131.0478 C7H5N3+ 1 131.0478 0.24
131.0604 C8H7N2+ 1 131.0604 0.5
132.0317 C7H4N2O+ 1 132.0318 -0.49
132.0556 C7H6N3+ 1 132.0556 0.12
133.0396 C7H5N2O+ 1 133.0396 0.01
133.0634 C7H7N3+ 1 133.0634 -0.52
134.0351 C6H4N3O+ 1 134.0349 1.21
134.0475 C7H6N2O+ 1 134.0475 0.19
134.0602 C8H8NO+ 1 134.06 1.12
134.0713 C7H8N3+ 1 134.0713 0.42
135.0553 C7H7N2O+ 1 135.0553 0.38
136.0268 C6H4N2O2+ 1 136.0267 0.23
136.0394 C7H6NO2+ 1 136.0393 0.77
136.0632 C7H8N2O+ 1 136.0631 0.63
137.0711 C7H9N2O+ 1 137.0709 1.1
138.0299 C5H4N3O2+ 1 138.0298 0.78
138.0552 C7H8NO2+ 1 138.055 2.07
145.0396 C8H5N2O+ 1 145.0396 0.01
146.0471 C8H6N2O+ 1 146.0475 -2.43
147.0554 C8H7N2O+ 1 147.0553 0.62
148.0509 C7H6N3O+ 1 148.0505 2.44
148.0631 C8H8N2O+ 1 148.0631 0.17
149.0585 C7H7N3O+ 1 149.0584 0.85
149.071 C8H9N2O+ 1 149.0709 0.07
150.0427 C7H6N2O2+ 1 150.0424 1.81
150.0662 C7H8N3O+ 1 150.0662 0.14
151.0502 C7H7N2O2+ 1 151.0502 0.17
160.0506 C8H6N3O+ 1 160.0505 0.64
162.0299 C7H4N3O2+ 1 162.0298 0.72
163.0503 C8H7N2O2+ 1 163.0502 0.28
164.0579 C8H8N2O2+ 1 164.058 -0.97
165.066 C8H9N2O2+ 1 165.0659 0.82
166.061 C7H8N3O2+ 1 166.0611 -0.8
166.0737 C8H10N2O2+ 1 166.0737 0.43
176.0456 C8H6N3O2+ 1 176.0455 0.89
177.0534 C8H7N3O2+ 1 177.0533 0.75
178.0612 C8H8N3O2+ 1 178.0611 0.55
179.0453 C8H7N2O3+ 1 179.0451 0.96
194.0561 C8H8N3O3+ 1 194.056 0.32
195.0641 C8H9N3O3+ 1 195.0638 1.17
212.0667 C8H10N3O4+ 1 212.0666 0.74
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
50.0153 194920.3 18
51.023 84740 8
52.0183 255805.8 24
53.0023 340332.9 32
53.0387 339722.3 32
53.9976 59993.7 5
54.0339 67516.9 6
56.0496 65681.4 6
63.023 664013.7 64
64.0182 216541.2 20
64.0308 681629.9 65
65.0261 298326.5 28
65.0386 4654974.4 450
66.0213 202304.8 19
66.0339 1845481.8 178
66.0464 1900906.1 183
67.0179 175829.7 17
67.0291 266676.7 25
67.0417 1269289.5 122
67.0543 288401.8 27
68.0132 249600.7 24
68.0495 623742.4 60
69.0083 65811.2 6
69.0335 67960.2 6
69.9924 277583.9 26
70.0652 47951.1 4
71.0855 633487.4 61
76.0182 402095.2 38
76.0307 166885.3 16
77.026 1029390.2 99
77.0387 225052.8 21
78.0339 3821649.4 369
78.0464 435712 42
79.0291 443786.2 42
79.0417 591136.2 57
79.0543 1118957.8 108
80.0495 3944624.7 381
81.0335 594876.5 57
81.0448 71917.9 6
81.0574 622918.5 60
82.0289 52151.5 5
82.0413 177335.4 17
82.0653 74346.7 7
83.0366 42881.7 4
83.0492 73866.1 7
84.0446 53270.8 5
89.0385 419426.9 40
90.0339 1195283.1 115
90.0464 356628.4 34
91.0417 9544539.5 923
91.0543 890767.1 86
92.0369 657440.4 63
92.0495 8063964.9 780
93.0085 310715.2 30
93.0334 100135.2 9
93.0447 1001483 96
93.0573 1178654.8 114
94.0288 721243.2 69
94.0413 269725.1 26
94.0525 372103 36
94.0651 513972 49
95.0364 95022.6 9
95.0492 1457869.9 141
95.0604 288900.1 27
96.0444 1466657.5 141
96.057 671742.5 65
98.0601 184431.6 17
102.0339 102190.9 9
103.0292 397112.5 38
103.0417 3814551.1 369
104.0369 842366.4 81
104.0495 2224509.1 215
105.0448 3993216.3 386
106.0288 720254 69
106.0414 68974.6 6
106.0525 583419.8 56
106.0652 846063.6 81
107.024 61209.5 5
107.0366 253731.3 24
107.0605 821095.9 79
108.0444 912452.4 88
108.0681 92847.6 8
109.0396 480288.9 46
109.0522 823015.3 79
110.0601 1489209.8 144
116.0495 382901.3 37
117.0448 1850790.3 179
117.0574 549686.5 53
118.0525 2538403.1 245
118.065 1205469 116
119.0604 10321276 999
120.0194 627106.1 60
120.0444 2187102.6 211
120.0557 341495.4 33
120.0682 1484151.9 143
121.0033 93964.4 9
121.0396 1012170.4 97
121.0521 274092.4 26
121.0638 57960 5
121.076 70597.9 6
122.0474 986735.6 95
122.0601 274815 26
123.0552 105985 10
124.0391 74135 7
126.055 611563 59
129.0448 2072777.3 200
130.0401 922558.8 89
130.0526 1501330.4 145
131.0478 481174 46
131.0604 3580383.1 346
132.0317 129632.3 12
132.0556 1464614.1 141
133.0396 1002382 97
133.0634 344578.2 33
134.0351 60137.1 5
134.0475 78094.5 7
134.0602 290466.7 28
134.0713 77103.3 7
135.0553 1550650.2 150
136.0268 95208 9
136.0394 502022.8 48
136.0632 191702.1 18
137.0711 221916.6 21
138.0299 802608.6 77
138.0552 56871.2 5
145.0396 328299.8 31
146.0471 73862.1 7
147.0554 3917348 379
148.0509 375808.7 36
148.0631 7514379.3 727
149.0585 1824988.5 176
149.071 545692.9 52
150.0427 328300.9 31
150.0662 450709.9 43
151.0502 611692.9 59
160.0506 1512894.8 146
162.0299 218720.4 21
163.0503 3237423.7 313
164.0579 397114.9 38
165.066 444107.2 42
166.061 101701.7 9
166.0737 48823.6 4
176.0456 771397.3 74
177.0534 2111968.4 204
178.0612 3279020.7 317
179.0453 389608.3 37
194.0561 1395414.6 135
195.0641 1162127.8 112
212.0667 77552.9 7
//
