ACCESSION: MSBNK-Eawag-EQ311603
RECORD_TITLE: Pendimethalin; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-0297-2910000000-3dffee3afd79b52c7eb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.17
51.0228 C4H3+ 1 51.0229 -1.89
52.0183 C3H2N+ 1 52.0182 2.01
53.0024 C3HO+ 1 53.0022 3.38
53.0387 C4H5+ 1 53.0386 2.33
53.9976 C2NO+ 1 53.9974 3.33
54.0339 C3H4N+ 1 54.0338 2.12
63.0229 C5H3+ 1 63.0229 0.21
64.0183 C4H2N+ 1 64.0182 1.79
64.0307 C5H4+ 1 64.0308 -0.65
65.0261 C4H3N+ 1 65.026 1.07
65.0386 C5H5+ 1 65.0386 -0.25
66.0339 C4H4N+ 1 66.0338 0.37
66.0465 C5H6+ 1 66.0464 0.88
67.0178 C4H3O+ 1 67.0178 -0.32
67.0291 C3H3N2+ 1 67.0291 0.68
67.0417 C4H5N+ 1 67.0417 0.44
68.0131 C3H2NO+ 1 68.0131 0.73
68.0495 C4H6N+ 1 68.0495 -0.08
69.0084 C2HN2O+ 1 69.0083 0.59
69.0335 C4H5O+ 1 69.0335 -0.02
69.9924 C2NO2+ 1 69.9924 0.5
70.0651 C4H8N+ 1 70.0651 -0.22
71.0855 C5H11+ 1 71.0855 -0.1
76.0182 C5H2N+ 1 76.0182 0.32
77.026 C5H3N+ 1 77.026 -0.14
78.0339 C5H4N+ 1 78.0338 0.31
79.0291 C4H3N2+ 1 79.0291 0.45
79.0416 C5H5N+ 1 79.0417 -0.89
79.0542 C6H7+ 1 79.0542 -0.59
80.0495 C5H6N+ 1 80.0495 0.3
81.0335 C5H5O+ 1 81.0335 -0.39
81.0573 C5H7N+ 1 81.0573 0.36
82.0288 C4H4NO+ 1 82.0287 0.85
82.0413 C5H6O+ 1 82.0413 0.05
84.0444 C4H6NO+ 1 84.0444 0.35
90.0339 C6H4N+ 1 90.0338 0.38
91.0417 C6H5N+ 1 91.0417 0.1
92.0368 C5H4N2+ 1 92.0369 -0.86
92.0495 C6H6N+ 1 92.0495 0.16
93.0084 C4HN2O+ 1 93.0083 0.55
93.0447 C5H5N2+ 1 93.0447 0.06
93.0573 C6H7N+ 1 93.0573 0.1
94.0288 C5H4NO+ 1 94.0287 0.21
94.0414 C6H6O+ 1 94.0413 0.57
94.0526 C5H6N2+ 1 94.0525 0.43
94.0651 C6H8N+ 1 94.0651 -0.49
95.0366 C5H5NO+ 1 95.0366 0.47
95.0491 C6H7O+ 1 95.0491 -0.64
95.0604 C5H7N2+ 1 95.0604 -0.05
96.0444 C5H6NO+ 1 96.0444 0.31
96.057 C6H8O+ 1 96.057 0.35
97.0521 C5H7NO+ 1 97.0522 -1.29
98.0601 C5H8NO+ 1 98.06 0.61
103.0292 C6H3N2+ 1 103.0291 1.32
103.0417 C7H5N+ 1 103.0417 0.09
104.0368 C6H4N2+ 1 104.0369 -1.05
104.0495 C7H6N+ 1 104.0495 0.62
105.0448 C6H5N2+ 1 105.0447 0.72
106.0287 C6H4NO+ 1 106.0287 -0.1
106.0411 C7H6O+ 1 106.0413 -2.04
106.0528 C6H6N2+ 1 106.0525 1.89
106.0652 C7H8N+ 1 106.0651 0.23
107.024 C5H3N2O+ 1 107.024 -0.27
107.0366 C6H5NO+ 1 107.0366 -0.05
107.0604 C6H7N2+ 1 107.0604 0.42
108.0444 C6H6NO+ 1 108.0444 0
108.0683 C6H8N2+ 1 108.0682 0.56
109.0397 C5H5N2O+ 1 109.0396 0.47
109.0522 C6H7NO+ 1 109.0522 -0.05
110.06 C6H8NO+ 1 110.06 -0.09
112.0394 C5H6NO2+ 1 112.0393 0.94
116.0496 C8H6N+ 1 116.0495 1.42
117.0447 C7H5N2+ 1 117.0447 0.22
117.0574 C8H7N+ 1 117.0573 0.68
118.0525 C7H6N2+ 1 118.0525 -0.08
119.0604 C7H7N2+ 1 119.0604 0.13
120.0193 C5H2N3O+ 1 120.0192 0.68
120.0444 C7H6NO+ 1 120.0444 0.16
120.0557 C6H6N3+ 1 120.0556 0.39
120.0683 C7H8N2+ 1 120.0682 0.42
121.0032 C5HN2O2+ 1 121.0033 -0.86
121.0397 C6H5N2O+ 1 121.0396 0.17
121.0521 C7H7NO+ 1 121.0522 -1.28
121.0635 C6H7N3+ 1 121.0634 0.18
122.0474 C6H6N2O+ 1 122.0475 -0.2
122.0599 C7H8NO+ 1 122.06 -1.4
123.0554 C6H7N2O+ 1 123.0553 0.74
124.0393 C6H6NO2+ 1 124.0393 -0.2
126.0549 C6H8NO2+ 1 126.055 -0.12
129.0448 C8H5N2+ 1 129.0447 0.43
130.04 C7H4N3+ 1 130.04 0.2
130.0526 C8H6N2+ 1 130.0525 0.77
131.0239 C7H3N2O+ 1 131.024 -0.38
131.0479 C7H5N3+ 1 131.0478 0.7
131.0604 C8H7N2+ 1 131.0604 0.19
132.0319 C7H4N2O+ 1 132.0318 0.73
132.0557 C7H6N3+ 1 132.0556 0.58
133.0397 C7H5N2O+ 1 133.0396 0.46
134.0475 C7H6N2O+ 1 134.0475 0.42
134.0601 C8H8NO+ 1 134.06 0.3
135.0553 C7H7N2O+ 1 135.0553 0.08
136.0394 C7H6NO2+ 1 136.0393 0.63
136.0632 C7H8N2O+ 1 136.0631 0.7
137.0708 C7H9N2O+ 1 137.0709 -0.8
138.0297 C5H4N3O2+ 1 138.0298 -0.6
138.0551 C7H8NO2+ 1 138.055 1.2
139.0503 C6H7N2O2+ 1 139.0502 0.62
145.0398 C8H5N2O+ 1 145.0396 1.11
146.0478 C8H6N2O+ 1 146.0475 2.44
147.0554 C8H7N2O+ 1 147.0553 0.41
148.0508 C7H6N3O+ 1 148.0505 2.11
148.0632 C8H8N2O+ 1 148.0631 0.24
149.0585 C7H7N3O+ 1 149.0584 0.78
149.0709 C8H9N2O+ 1 149.0709 -0.4
150.0423 C7H6N2O2+ 1 150.0424 -0.59
150.0665 C7H8N3O+ 1 150.0662 2.08
151.05 C7H7N2O2+ 1 151.0502 -1.28
159.0425 C8H5N3O+ 1 159.0427 -1.21
160.0506 C8H6N3O+ 1 160.0505 0.39
163.0503 C8H7N2O2+ 1 163.0502 0.53
164.0581 C8H8N2O2+ 1 164.058 0.49
165.0659 C8H9N2O2+ 1 165.0659 0.52
166.0614 C7H8N3O2+ 1 166.0611 1.61
166.0736 C8H10N2O2+ 1 166.0737 -0.78
176.0455 C8H6N3O2+ 1 176.0455 0.44
177.0534 C8H7N3O2+ 1 177.0533 0.46
178.0612 C8H8N3O2+ 1 178.0611 0.38
179.0452 C8H7N2O3+ 1 179.0451 0.62
181.0608 C8H9N2O3+ 1 181.0608 0.34
194.0561 C8H8N3O3+ 1 194.056 0.53
195.0639 C8H9N3O3+ 1 195.0638 0.29
212.0667 C8H10N3O4+ 1 212.0666 0.56
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
50.0152 35331.8 1
51.0228 40710.6 1
52.0183 108443.7 4
53.0024 229166.5 8
53.0387 94351.7 3
53.9976 58638.6 2
54.0339 69290.1 2
63.0229 79042.8 3
64.0183 49141.4 1
64.0307 107130.3 4
65.0261 305699.3 12
65.0386 886784.8 34
66.0339 1328627.2 52
66.0465 867908.7 34
67.0178 83470.6 3
67.0291 114939.8 4
67.0417 1118650.6 43
68.0131 81730.8 3
68.0495 857121.1 33
69.0084 100113.5 3
69.0335 92458.4 3
69.9924 198930.3 7
70.0651 54608 2
71.0855 3652928.4 143
76.0182 206827.5 8
77.026 341246.4 13
78.0339 3119778.9 122
79.0291 338753 13
79.0416 357341.8 14
79.0542 351244.7 13
80.0495 4826803.7 189
81.0335 430572.3 16
81.0573 978404 38
82.0288 69355 2
82.0413 210819 8
84.0444 67303.2 2
90.0339 219676.9 8
91.0417 9535718.2 374
92.0368 561963.8 22
92.0495 2781605.8 109
93.0084 81225.9 3
93.0447 1089145.2 42
93.0573 554113.2 21
94.0288 364899 14
94.0414 330294.6 12
94.0526 740175.8 29
94.0651 104484.7 4
95.0366 176134.7 6
95.0491 271677.4 10
95.0604 99426.7 3
96.0444 1824444.6 71
96.057 327228.9 12
97.0521 44788.8 1
98.0601 282451.1 11
103.0292 941942.1 36
103.0417 1320724.8 51
104.0368 391903.7 15
104.0495 377652.1 14
105.0448 1411888.7 55
106.0287 510097.9 20
106.0411 97278.5 3
106.0528 460844.7 18
106.0652 834696.3 32
107.024 422282.7 16
107.0366 269027.4 10
107.0604 1236504 48
108.0444 2212069.9 86
108.0683 469818.9 18
109.0397 194400.6 7
109.0522 1263363.6 49
110.06 605051.5 23
112.0394 108229.5 4
116.0496 57760 2
117.0447 1419235.9 55
117.0574 196190.8 7
118.0525 10722360.5 420
119.0604 6938493.7 272
120.0193 315456.3 12
120.0444 1271096.9 49
120.0557 381700 14
120.0683 498465.5 19
121.0032 531631 20
121.0397 1696111.8 66
121.0521 100718.6 3
121.0635 99483.5 3
122.0474 718205.2 28
122.0599 81072.5 3
123.0554 179627.3 7
124.0393 340243.3 13
126.0549 1594239.8 62
129.0448 494721.1 19
130.04 419255.6 16
130.0526 1894413.5 74
131.0239 402910.3 15
131.0479 1146977.8 45
131.0604 1533601.4 60
132.0319 301030.9 11
132.0557 598527.9 23
133.0397 1211186.7 47
134.0475 88860.9 3
134.0601 919305 36
135.0553 2766605 108
136.0394 184822.5 7
136.0632 1080642.8 42
137.0708 184214.1 7
138.0297 213961.9 8
138.0551 49916.7 1
139.0503 283111.4 11
145.0398 708829 27
146.0478 373621.5 14
147.0554 5988660.3 235
148.0508 641255.8 25
148.0632 8985370.7 352
149.0585 5798432.4 227
149.0709 564847.6 22
150.0423 533767.9 20
150.0665 352574.7 13
151.05 230763.2 9
159.0425 294476.3 11
160.0506 1883194.4 73
163.0503 1852791.2 72
164.0581 1633537.9 64
165.0659 2099430.3 82
166.0614 504456.8 19
166.0736 543308.3 21
176.0455 772003.1 30
177.0534 7176433.8 281
178.0612 6398587.8 251
179.0452 1245648.9 48
181.0608 77595.8 3
194.0561 25447653.5 999
195.0639 10371591.6 407
212.0667 18528214.6 727
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