ACCESSION: MSBNK-Eawag-EQ311604
RECORD_TITLE: Pendimethalin; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-00kg-3900000000-18e1df695b4ddcca741c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0153 C4H2+ 1 50.0151 4.17
51.023 C4H3+ 1 51.0229 1.24
52.0183 C3H2N+ 1 52.0182 3.35
53.0023 C3HO+ 1 53.0022 2.43
53.0387 C4H5+ 1 53.0386 2.52
54.0339 C3H4N+ 1 54.0338 1.01
56.0497 C3H6N+ 1 56.0495 3.29
63.023 C5H3+ 1 63.0229 0.85
64.0182 C4H2N+ 1 64.0182 0.54
64.0308 C5H4+ 1 64.0308 0.29
65.0261 C4H3N+ 1 65.026 1.22
65.0386 C5H5+ 1 65.0386 0.36
66.0339 C4H4N+ 1 66.0338 0.52
66.0464 C5H6+ 1 66.0464 0.43
67.0179 C4H3O+ 1 67.0178 0.88
67.0292 C3H3N2+ 1 67.0291 1.57
67.0417 C4H5N+ 1 67.0417 0.44
67.0542 C5H7+ 1 67.0542 -0.1
68.0131 C3H2NO+ 1 68.0131 0.73
68.0495 C4H6N+ 1 68.0495 0.51
69.0083 C2HN2O+ 1 69.0083 0.16
69.0335 C4H5O+ 1 69.0335 0.71
69.9923 C2NO2+ 1 69.9924 -0.35
71.0856 C5H11+ 1 71.0855 0.47
76.0182 C5H2N+ 1 76.0182 0.06
76.0308 C6H4+ 1 76.0308 0.37
77.026 C5H3N+ 1 77.026 0.12
77.0385 C6H5+ 1 77.0386 -1.12
78.0339 C5H4N+ 1 78.0338 0.7
78.0464 C6H6+ 1 78.0464 0.11
79.0291 C4H3N2+ 1 79.0291 -0.06
79.0417 C5H5N+ 1 79.0417 0.88
79.0543 C6H7+ 1 79.0542 0.8
80.0495 C5H6N+ 1 80.0495 0.55
81.0335 C5H5O+ 1 81.0335 0.48
81.0574 C5H7N+ 1 81.0573 0.73
82.0288 C4H4NO+ 1 82.0287 1.22
82.0415 C5H6O+ 1 82.0413 2.61
82.0652 C5H8N+ 1 82.0651 0.78
83.0365 C4H5NO+ 1 83.0366 -0.3
83.0492 C5H7O+ 1 83.0491 0.59
90.0339 C6H4N+ 1 90.0338 0.83
90.0464 C7H6+ 1 90.0464 0.43
91.0417 C6H5N+ 1 91.0417 0.21
92.0369 C5H4N2+ 1 92.0369 0.33
92.0495 C6H6N+ 1 92.0495 0.26
93.0083 C4HN2O+ 1 93.0083 -0.31
93.0447 C5H5N2+ 1 93.0447 0.17
93.0573 C6H7N+ 1 93.0573 0.32
94.0287 C5H4NO+ 1 94.0287 -0.11
94.0414 C6H6O+ 1 94.0413 0.57
94.0526 C5H6N2+ 1 94.0525 0.96
94.0652 C6H8N+ 1 94.0651 0.79
95.0365 C5H5NO+ 1 95.0366 -0.58
95.0493 C6H7O+ 1 95.0491 1.46
95.0605 C5H7N2+ 1 95.0604 1.11
96.0444 C5H6NO+ 1 96.0444 0.41
96.057 C6H8O+ 1 96.057 0.77
97.0523 C5H7NO+ 1 97.0522 1.29
98.0601 C5H8NO+ 1 98.06 0.2
103.0292 C6H3N2+ 1 103.0291 1.22
103.0417 C7H5N+ 1 103.0417 0.38
104.037 C6H4N2+ 1 104.0369 0.97
104.0495 C7H6N+ 1 104.0495 0.43
105.0448 C6H5N2+ 1 105.0447 0.53
106.0288 C6H4NO+ 1 106.0287 0.56
106.0413 C7H6O+ 1 106.0413 -0.34
106.0527 C6H6N2+ 1 106.0525 1.32
106.0651 C7H8N+ 1 106.0651 -0.15
107.0241 C5H3N2O+ 1 107.024 0.94
107.0366 C6H5NO+ 1 107.0366 0.14
107.0604 C6H7N2+ 1 107.0604 -0.04
108.0444 C6H6NO+ 1 108.0444 0.37
108.0682 C6H8N2+ 1 108.0682 0.37
109.0397 C5H5N2O+ 1 109.0396 0.65
109.0522 C6H7NO+ 1 109.0522 0.23
110.0601 C6H8NO+ 1 110.06 0.18
112.0392 C5H6NO2+ 1 112.0393 -0.49
116.0494 C8H6N+ 1 116.0495 -0.65
117.0448 C7H5N2+ 1 117.0447 0.56
117.0572 C8H7N+ 1 117.0573 -0.69
118.0525 C7H6N2+ 1 118.0525 0
118.0649 C8H8N+ 1 118.0651 -1.57
119.0604 C7H7N2+ 1 119.0604 0.38
120.0192 C5H2N3O+ 1 120.0192 0.1
120.0444 C7H6NO+ 1 120.0444 0.33
120.0555 C6H6N3+ 1 120.0556 -0.61
120.0683 C7H8N2+ 1 120.0682 0.42
121.0033 C5HN2O2+ 1 121.0033 0.47
121.0397 C6H5N2O+ 1 121.0396 0.5
121.0522 C7H7NO+ 1 121.0522 -0.37
122.0475 C6H6N2O+ 1 122.0475 0.05
122.06 C7H8NO+ 1 122.06 -0.66
123.0552 C6H7N2O+ 1 123.0553 -0.48
124.0395 C6H6NO2+ 1 124.0393 1.49
126.055 C6H8NO2+ 1 126.055 0.44
129.0448 C8H5N2+ 1 129.0447 0.43
130.0401 C7H4N3+ 1 130.04 1.2
130.0527 C8H6N2+ 1 130.0525 0.93
131.0241 C7H3N2O+ 1 131.024 0.85
131.0479 C7H5N3+ 1 131.0478 0.62
131.0605 C8H7N2+ 1 131.0604 0.65
132.0319 C7H4N2O+ 1 132.0318 0.65
132.0556 C7H6N3+ 1 132.0556 -0.1
133.0397 C7H5N2O+ 1 133.0396 0.23
133.0639 C7H7N3+ 1 133.0634 3.62
134.0351 C6H4N3O+ 1 134.0349 1.66
134.0475 C7H6N2O+ 1 134.0475 0.27
134.06 C8H8NO+ 1 134.06 -0.45
134.0714 C7H8N3+ 1 134.0713 0.79
135.0553 C7H7N2O+ 1 135.0553 0.38
136.0268 C6H4N2O2+ 1 136.0267 0.82
136.0396 C7H6NO2+ 1 136.0393 2.17
136.0632 C7H8N2O+ 1 136.0631 0.34
137.071 C7H9N2O+ 1 137.0709 0.66
138.0297 C5H4N3O2+ 1 138.0298 -0.74
138.055 C7H8NO2+ 1 138.055 0.69
139.0503 C6H7N2O2+ 1 139.0502 0.33
145.0398 C8H5N2O+ 1 145.0396 1.38
146.0475 C8H6N2O+ 1 146.0475 0.52
147.0554 C8H7N2O+ 1 147.0553 0.75
148.0509 C7H6N3O+ 1 148.0505 2.71
148.0632 C8H8N2O+ 1 148.0631 0.31
149.0585 C7H7N3O+ 1 149.0584 0.72
149.071 C8H9N2O+ 1 149.0709 0.14
150.0424 C7H6N2O2+ 1 150.0424 0.21
150.0661 C7H8N3O+ 1 150.0662 -0.52
151.0504 C7H7N2O2+ 1 151.0502 1.03
159.0428 C8H5N3O+ 1 159.0427 0.48
160.0506 C8H6N3O+ 1 160.0505 0.39
162.03 C7H4N3O2+ 1 162.0298 0.97
163.0503 C8H7N2O2+ 1 163.0502 0.47
164.0581 C8H8N2O2+ 1 164.058 0.25
165.066 C8H9N2O2+ 1 165.0659 0.95
166.0612 C7H8N3O2+ 1 166.0611 0.77
166.0735 C8H10N2O2+ 1 166.0737 -1.02
176.0456 C8H6N3O2+ 1 176.0455 1.06
177.0534 C8H7N3O2+ 1 177.0533 0.63
178.0612 C8H8N3O2+ 1 178.0611 0.55
179.0453 C8H7N2O3+ 1 179.0451 0.79
181.0606 C8H9N2O3+ 1 181.0608 -1.1
194.0561 C8H8N3O3+ 1 194.056 0.63
195.064 C8H9N3O3+ 1 195.0638 0.6
212.0668 C8H10N3O4+ 1 212.0666 0.79
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
50.0153 62643.2 5
51.023 47888.8 3
52.0183 102932.9 8
53.0023 345505.4 28
53.0387 238763.4 19
54.0339 59833 4
56.0497 62379.2 5
63.023 219161.5 18
64.0182 64760.4 5
64.0308 418562 34
65.0261 315281.7 26
65.0386 1823177.3 150
66.0339 1881129.2 155
66.0464 1379589 114
67.0179 93689.4 7
67.0292 242358.6 20
67.0417 1442256.8 119
67.0542 72539.5 6
68.0131 263001.4 21
68.0495 893894.2 73
69.0083 192232.2 15
69.0335 127680.7 10
69.9923 331779.5 27
71.0856 1870661.9 154
76.0182 375593.8 31
76.0308 68449.4 5
77.026 621544.1 51
77.0385 55987.5 4
78.0339 3422750.2 283
78.0464 351913.6 29
79.0291 471179.3 38
79.0417 538159.7 44
79.0543 835308 69
80.0495 4458274.8 368
81.0335 398642.5 32
81.0574 953835.3 78
82.0288 94311.9 7
82.0415 134075.2 11
82.0652 59286.5 4
83.0365 45107 3
83.0492 62377.9 5
90.0339 516669.6 42
90.0464 55477.6 4
91.0417 12074025.9 999
92.0369 762746.3 63
92.0495 4875215.1 403
93.0083 178756.9 14
93.0447 903302.9 74
93.0573 1010352.4 83
94.0287 539526.7 44
94.0414 300503.9 24
94.0526 748454.3 61
94.0652 64859.3 5
95.0365 69457.3 5
95.0493 504511 41
95.0605 241203.6 19
96.0444 1902698.3 157
96.057 671600.9 55
97.0523 76178.7 6
98.0601 315627.7 26
103.0292 630886 52
103.0417 2390605.4 197
104.037 603041.5 49
104.0495 1041504.8 86
105.0448 2743682.2 227
106.0288 677810.1 56
106.0413 74413.4 6
106.0527 553049.1 45
106.0651 1237315.8 102
107.0241 259821.7 21
107.0366 307278.9 25
107.0604 1294498.1 107
108.0444 1707500.4 141
108.0682 228779.5 18
109.0397 522414.3 43
109.0522 1270484.9 105
110.0601 1041555.2 86
112.0392 63109.9 5
116.0494 108781 9
117.0448 2102507.5 173
117.0572 404040.6 33
118.0525 7068055.8 584
118.0649 653747.5 54
119.0604 10166680 841
120.0192 516718.7 42
120.0444 2252394.2 186
120.0555 523495.7 43
120.0683 700611 57
121.0033 535163.2 44
121.0397 1419336.3 117
121.0522 232359.9 19
122.0475 1144999.3 94
122.06 188851.7 15
123.0552 246108.4 20
124.0395 344109.8 28
126.055 1492587.8 123
129.0448 1235302.8 102
130.0401 678771.7 56
130.0527 2365322.8 195
131.0241 288017.1 23
131.0479 925884.5 76
131.0605 2751748.3 227
132.0319 213335.6 17
132.0556 1116630 92
133.0397 1032477.5 85
133.0639 91101.9 7
134.0351 67232.7 5
134.0475 250283.8 20
134.06 714783.5 59
134.0714 64146.9 5
135.0553 2248168.3 186
136.0268 60829.4 5
136.0396 221627.9 18
136.0632 653068.2 54
137.071 306036 25
138.0297 519124 42
138.055 69032.8 5
139.0503 82643.2 6
145.0398 621212.4 51
146.0475 207108.3 17
147.0554 6230190.1 515
148.0509 590954 48
148.0632 10191730.4 843
149.0585 4716664.5 390
149.071 415239 34
150.0424 279274.4 23
150.0661 584975.5 48
151.0504 426680.3 35
159.0428 64179.4 5
160.0506 2147377.7 177
162.03 102982.8 8
163.0503 2778567.5 229
164.0581 1225948.4 101
165.066 1579337.2 130
166.0612 449299 37
166.0735 496043.3 41
176.0456 1118652.3 92
177.0534 6073172.9 502
178.0612 6718141.3 555
179.0453 1203836.9 99
181.0606 189252.3 15
194.0561 9064838.4 750
195.064 5754777.6 476
212.0668 3184779 263
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