ACCESSION: MSBNK-Eawag-EQ311602
RECORD_TITLE: Pendimethalin; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-03di-1590000000-7819502c35fd1fa11c2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 1.59
66.0337 C4H4N+ 1 66.0338 -1.14
67.0417 C4H5N+ 1 67.0417 1.18
68.0495 C4H6N+ 1 68.0495 0.36
71.0855 C5H11+ 1 71.0855 -0.24
78.0338 C5H4N+ 1 78.0338 0.19
80.0495 C5H6N+ 1 80.0495 0.43
81.0573 C5H7N+ 1 81.0573 -0.38
91.0416 C6H5N+ 1 91.0417 -0.23
92.0495 C6H6N+ 1 92.0495 0.59
93.0447 C5H5N2+ 1 93.0447 0.06
93.0572 C6H7N+ 1 93.0573 -0.54
94.0288 C5H4NO+ 1 94.0287 0.85
94.0526 C5H6N2+ 1 94.0525 0.64
96.0444 C5H6NO+ 1 96.0444 0.62
103.0292 C6H3N2+ 1 103.0291 0.73
105.0447 C6H5N2+ 1 105.0447 -0.14
106.0289 C6H4NO+ 1 106.0287 1.41
107.0242 C5H3N2O+ 1 107.024 1.69
107.0605 C6H7N2+ 1 107.0604 0.8
108.0444 C6H6NO+ 1 108.0444 -0.19
108.0683 C6H8N2+ 1 108.0682 0.56
109.0522 C6H7NO+ 1 109.0522 0.14
117.0448 C7H5N2+ 1 117.0447 0.99
118.0525 C7H6N2+ 1 118.0525 -0.34
119.0603 C7H7N2+ 1 119.0604 -0.46
120.0443 C7H6NO+ 1 120.0444 -0.42
121.0032 C5HN2O2+ 1 121.0033 -0.36
121.0396 C6H5N2O+ 1 121.0396 -0.08
124.0393 C6H6NO2+ 1 124.0393 0.36
126.055 C6H8NO2+ 1 126.055 -0.04
130.0526 C8H6N2+ 1 130.0525 0.7
131.024 C7H3N2O+ 1 131.024 0.46
131.0479 C7H5N3+ 1 131.0478 0.54
131.0606 C8H7N2+ 1 131.0604 1.57
133.0398 C7H5N2O+ 1 133.0396 1.51
134.0603 C8H8NO+ 1 134.06 1.94
135.0553 C7H7N2O+ 1 135.0553 0.01
136.0632 C7H8N2O+ 1 136.0631 0.34
145.0397 C8H5N2O+ 1 145.0396 0.49
146.0474 C8H6N2O+ 1 146.0475 -0.23
147.0554 C8H7N2O+ 1 147.0553 0.41
148.0508 C7H6N3O+ 1 148.0505 1.57
148.0631 C8H8N2O+ 1 148.0631 0.17
149.0584 C7H7N3O+ 1 149.0584 0.38
150.0426 C7H6N2O2+ 1 150.0424 1.14
160.0506 C8H6N3O+ 1 160.0505 0.7
163.0499 C8H7N2O2+ 1 163.0502 -2.05
164.0581 C8H8N2O2+ 1 164.058 0.13
165.0659 C8H9N2O2+ 1 165.0659 0.28
166.0611 C7H8N3O2+ 1 166.0611 0.16
176.0453 C8H6N3O2+ 1 176.0455 -0.64
177.0533 C8H7N3O2+ 1 177.0533 0.18
178.0612 C8H8N3O2+ 1 178.0611 0.6
179.0453 C8H7N2O3+ 1 179.0451 1.13
194.0561 C8H8N3O3+ 1 194.056 0.48
195.0639 C8H9N3O3+ 1 195.0638 0.14
212.0666 C8H10N3O4+ 1 212.0666 0.27
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
65.0387 191735.4 1
66.0337 430404.2 2
67.0417 311524.7 2
68.0495 782598.8 5
71.0855 7402073 51
78.0338 1411104 9
80.0495 2125789.8 14
81.0573 445202.3 3
91.0416 2214086.9 15
92.0495 380029.3 2
93.0447 712042.9 4
93.0572 249868.5 1
94.0288 299951.9 2
94.0526 338612.2 2
96.0444 1114872.2 7
103.0292 424498.4 2
105.0447 390408.2 2
106.0289 181806.9 1
107.0242 230199.4 1
107.0605 601965.4 4
108.0444 1196970 8
108.0683 264576.8 1
109.0522 437288.3 3
117.0448 279019.4 1
118.0525 6751548.2 46
119.0603 1195295.4 8
120.0443 521969.8 3
121.0032 349775.1 2
121.0396 907043.2 6
124.0393 198399.5 1
126.055 382027 2
130.0526 316043.2 2
131.024 344299 2
131.0479 343172 2
131.0606 242580.3 1
133.0398 723804.4 4
134.0603 424813.4 2
135.0553 1354364.4 9
136.0632 1010192 6
145.0397 463560.4 3
146.0474 228574.2 1
147.0554 1232039.8 8
148.0508 464327.5 3
148.0631 2477079.6 17
149.0584 3128507 21
150.0426 235669.5 1
160.0506 203576.9 1
163.0499 346212.7 2
164.0581 907588 6
165.0659 854288.6 5
166.0611 1021772.6 7
176.0453 425966.4 2
177.0533 1976642.4 13
178.0612 1327172.1 9
179.0453 579085.6 3
194.0561 40972282.6 282
195.0639 7294300.6 50
212.0666 144858051.5 999
//
