ACCESSION: MSBNK-Eawag-EQ311606
RECORD_TITLE: Pendimethalin; LC-ESI-QFT; MS2; CE: 90; 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 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$CHROMATOGRAPHY: RETENTION_TIME 16.0 min
AC$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$SPLASH: splash10-014l-9800000000-a725d1a725c50b693b6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0153 C4H2+ 1 50.0151 2.97
51.023 C4H3+ 1 51.0229 1.83
52.0183 C3H2N+ 1 52.0182 1.82
53.0023 C3HO+ 1 53.0022 1.87
53.0387 C4H5+ 1 53.0386 1.95
53.9975 C2NO+ 1 53.9974 1.85
54.0339 C3H4N+ 1 54.0338 1.75
56.0496 C3H6N+ 1 56.0495 2.04
63.023 C5H3+ 1 63.0229 1.17
64.0182 C4H2N+ 1 64.0182 0.54
64.0308 C5H4+ 1 64.0308 0.76
65.026 C4H3N+ 1 65.026 -0.32
65.0386 C5H5+ 1 65.0386 0.36
66.0212 C3H2N2+ 1 66.0212 -0.3
66.0339 C4H4N+ 1 66.0338 0.37
66.0464 C5H6+ 1 66.0464 0.28
67.0178 C4H3O+ 1 67.0178 -0.46
67.0291 C3H3N2+ 1 67.0291 -0.07
67.0417 C4H5N+ 1 67.0417 0.14
67.0542 C5H7+ 1 67.0542 -0.1
68.0131 C3H2NO+ 1 68.0131 0
68.0495 C4H6N+ 1 68.0495 -0.23
69.0083 C2HN2O+ 1 69.0083 -0.71
69.0336 C4H5O+ 1 69.0335 1
69.9924 C2NO2+ 1 69.9924 0.5
71.0855 C5H11+ 1 71.0855 -0.52
76.0182 C5H2N+ 1 76.0182 0.06
76.0308 C6H4+ 1 76.0308 0.24
77.026 C5H3N+ 1 77.026 0.51
77.0386 C6H5+ 1 77.0386 -0.35
78.0339 C5H4N+ 1 78.0338 0.31
78.0464 C6H6+ 1 78.0464 0.11
79.0291 C4H3N2+ 1 79.0291 0.83
79.0417 C5H5N+ 1 79.0417 -0.01
79.0543 C6H7+ 1 79.0542 0.55
80.0495 C5H6N+ 1 80.0495 0.43
81.0335 C5H5O+ 1 81.0335 0.48
81.0448 C4H5N2+ 1 81.0447 0.68
81.0573 C5H7N+ 1 81.0573 0.12
82.0288 C4H4NO+ 1 82.0287 0.36
82.0413 C5H6O+ 1 82.0413 0.29
83.0366 C4H5NO+ 1 83.0366 -0.18
83.0492 C5H7O+ 1 83.0491 0.23
89.0386 C7H5+ 1 89.0386 0.49
90.0338 C6H4N+ 1 90.0338 0.16
90.0464 C7H6+ 1 90.0464 0.09
91.0417 C6H5N+ 1 91.0417 0.1
91.0542 C7H7+ 1 91.0542 0.04
92.037 C5H4N2+ 1 92.0369 0.66
92.0495 C6H6N+ 1 92.0495 0.05
93.0083 C4HN2O+ 1 93.0083 -0.31
93.0335 C6H5O+ 1 93.0335 -0.44
93.0448 C5H5N2+ 1 93.0447 0.49
93.0573 C6H7N+ 1 93.0573 -0.01
94.0288 C5H4NO+ 1 94.0287 0.1
94.0413 C6H6O+ 1 94.0413 -0.17
94.0527 C5H6N2+ 1 94.0525 1.81
94.0652 C6H8N+ 1 94.0651 0.26
95.0492 C6H7O+ 1 95.0491 0.2
95.0603 C5H7N2+ 1 95.0604 -0.68
96.0444 C5H6NO+ 1 96.0444 0.41
96.057 C6H8O+ 1 96.057 0.14
97.0522 C5H7NO+ 1 97.0522 0.05
98.0599 C5H8NO+ 1 98.06 -1.63
102.0339 C7H4N+ 1 102.0338 0.34
103.0293 C6H3N2+ 1 103.0291 1.9
103.0417 C7H5N+ 1 103.0417 0.38
104.0371 C6H4N2+ 1 104.0369 1.54
104.0495 C7H6N+ 1 104.0495 0.23
105.0447 C6H5N2+ 1 105.0447 0.24
106.0287 C6H4NO+ 1 106.0287 -0.28
106.0411 C7H6O+ 1 106.0413 -1.94
106.0526 C6H6N2+ 1 106.0525 0.57
106.0652 C7H8N+ 1 106.0651 0.23
107.0365 C6H5NO+ 1 107.0366 -0.24
107.0604 C6H7N2+ 1 107.0604 0.14
108.0444 C6H6NO+ 1 108.0444 0
109.0397 C5H5N2O+ 1 109.0396 0.37
109.0522 C6H7NO+ 1 109.0522 -0.14
110.0601 C6H8NO+ 1 110.06 0.09
116.0495 C8H6N+ 1 116.0495 0.55
117.0447 C7H5N2+ 1 117.0447 0.13
117.0573 C8H7N+ 1 117.0573 0.17
118.0525 C7H6N2+ 1 118.0525 -0.25
118.0651 C8H8N+ 1 118.0651 -0.22
119.0604 C7H7N2+ 1 119.0604 0.21
120.0191 C5H2N3O+ 1 120.0192 -1.15
120.0444 C7H6NO+ 1 120.0444 0.25
120.0558 C6H6N3+ 1 120.0556 1.47
120.0682 C7H8N2+ 1 120.0682 0.09
121.0034 C5HN2O2+ 1 121.0033 1.04
121.0396 C6H5N2O+ 1 121.0396 0.09
121.0521 C7H7NO+ 1 121.0522 -0.54
121.0761 C7H9N2+ 1 121.076 0.62
122.0475 C6H6N2O+ 1 122.0475 0.05
122.0601 C7H8NO+ 1 122.06 0.73
123.0554 C6H7N2O+ 1 123.0553 0.57
126.055 C6H8NO2+ 1 126.055 0.52
129.0448 C8H5N2+ 1 129.0447 0.35
130.0401 C7H4N3+ 1 130.04 1.13
130.0526 C8H6N2+ 1 130.0525 0.7
131.0604 C8H7N2+ 1 131.0604 0.04
132.032 C7H4N2O+ 1 132.0318 1.1
132.0556 C7H6N3+ 1 132.0556 -0.03
133.0397 C7H5N2O+ 1 133.0396 0.61
133.0634 C7H7N3+ 1 133.0634 0.01
134.0476 C7H6N2O+ 1 134.0475 1.24
134.06 C8H8NO+ 1 134.06 -0.6
135.0553 C7H7N2O+ 1 135.0553 0.23
136.0392 C7H6NO2+ 1 136.0393 -0.48
136.0632 C7H8N2O+ 1 136.0631 0.78
137.071 C7H9N2O+ 1 137.0709 0.59
138.0297 C5H4N3O2+ 1 138.0298 -0.53
145.04 C8H5N2O+ 1 145.0396 2.21
147.0554 C8H7N2O+ 1 147.0553 0.55
148.0505 C7H6N3O+ 1 148.0505 -0.12
148.0631 C8H8N2O+ 1 148.0631 0.04
149.0585 C7H7N3O+ 1 149.0584 0.92
149.0711 C8H9N2O+ 1 149.0709 0.74
150.0425 C7H6N2O2+ 1 150.0424 0.94
150.0664 C7H8N3O+ 1 150.0662 1.41
151.05 C7H7N2O2+ 1 151.0502 -1.08
159.0428 C8H5N3O+ 1 159.0427 0.23
160.0505 C8H6N3O+ 1 160.0505 0.01
162.03 C7H4N3O2+ 1 162.0298 1.03
163.0502 C8H7N2O2+ 1 163.0502 0.22
164.0586 C8H8N2O2+ 1 164.058 3.72
165.0662 C8H9N2O2+ 1 165.0659 2.34
176.0457 C8H6N3O2+ 1 176.0455 1.23
177.0532 C8H7N3O2+ 1 177.0533 -0.55
178.0612 C8H8N3O2+ 1 178.0611 0.71
179.0455 C8H7N2O3+ 1 179.0451 2.24
194.056 C8H8N3O3+ 1 194.056 -0.04
195.0639 C8H9N3O3+ 1 195.0638 0.19
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
50.0153 276016.7 31
51.023 203644.6 23
52.0183 361749.2 41
53.0023 423941.3 49
53.0387 454278.7 52
53.9975 176900.2 20
54.0339 175509.9 20
56.0496 85243.4 9
63.023 1053189.5 121
64.0182 308828.7 35
64.0308 889968.7 103
65.026 560873.4 64
65.0386 8556762 990
66.0212 252632.2 29
66.0339 1897847 219
66.0464 2410617.7 279
67.0178 192709.1 22
67.0291 181963.8 21
67.0417 1448998.2 167
67.0542 330436 38
68.0131 321161.3 37
68.0495 483811.5 56
69.0083 125823.5 14
69.0336 76150.4 8
69.9924 187159.2 21
71.0855 85897.3 9
76.0182 539060 62
76.0308 426649.8 49
77.026 1209363.8 140
77.0386 332681.7 38
78.0339 3797137.5 439
78.0464 467810.1 54
79.0291 296813.1 34
79.0417 637860.4 73
79.0543 1369734.1 158
80.0495 3809191.1 441
81.0335 843038.8 97
81.0448 62981.6 7
81.0573 602656.1 69
82.0288 100619.9 11
82.0413 68637.3 7
83.0366 84688.5 9
83.0492 73679.2 8
89.0386 799956.3 92
90.0338 1707505.8 197
90.0464 656333.3 76
91.0417 6728382.7 779
91.0542 1769299 204
92.037 723858.6 83
92.0495 8626902.7 999
93.0083 287073.1 33
93.0335 95894.6 11
93.0448 1321459 153
93.0573 1635634.1 189
94.0288 495556.7 57
94.0413 271566.1 31
94.0527 101440.8 11
94.0652 927613.3 107
95.0492 2979798.7 345
95.0603 218533.5 25
96.0444 1572565.6 182
96.057 542013.4 62
97.0522 60818.2 7
98.0599 69400.6 8
102.0339 238618 27
103.0293 396102.4 45
103.0417 3579657.2 414
104.0371 537353.4 62
104.0495 3381872.8 391
105.0447 5307610.9 614
106.0287 429752.6 49
106.0411 69189.5 8
106.0526 526053.4 60
106.0652 651422 75
107.0365 201155.7 23
107.0604 473892.7 54
108.0444 769902 89
109.0397 384843.5 44
109.0522 436105 50
110.0601 1634629.6 189
116.0495 636955.8 73
117.0447 1517326.8 175
117.0573 515205.6 59
118.0525 1409532.7 163
118.0651 1696150.9 196
119.0604 8578544.4 993
120.0191 654441.9 75
120.0444 1300593 150
120.0558 319124.1 36
120.0682 1865456 216
121.0034 48369.4 5
121.0396 888910.7 102
121.0521 228877.3 26
121.0761 47070.4 5
122.0475 656615 76
122.0601 230503.8 26
123.0554 101230.3 11
126.055 100298.3 11
129.0448 1965802.1 227
130.0401 864818.9 100
130.0526 388709.8 45
131.0604 2236371.4 258
132.032 86965 10
132.0556 913196.1 105
133.0397 682900.5 79
133.0634 315129.9 36
134.0476 179512.9 20
134.06 207604 24
135.0553 1085856.5 125
136.0392 533932.8 61
136.0632 196445.6 22
137.071 72276.4 8
138.0297 749366.4 86
145.04 189478.7 21
147.0554 2053390.4 237
148.0505 229811.7 26
148.0631 4192771.6 485
149.0585 321466.2 37
149.0711 248877.1 28
150.0425 100667.7 11
150.0664 168135.5 19
151.05 506951.1 58
159.0428 57996.7 6
160.0505 526850 61
162.03 82686.3 9
163.0502 1784655.9 206
164.0586 69802.3 8
165.0662 99381.2 11
176.0457 362137.8 41
177.0532 322532 37
178.0612 839719.1 97
179.0455 65749.1 7
194.056 88410.3 10
195.0639 48271.9 5
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