MassBank Record: UF405901



 Pendimethalin; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF405901
RECORD_TITLE: Pendimethalin; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4059

CH$NAME: Pendimethalin CH$NAME: 3,4-Dimethyl-2,6-dinitro-N-pentan-3-ylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H19N3O4 CH$EXACT_MASS: 281.1376 CH$SMILES: CCC(CC)NC1=C(C=C(C)C(C)=C1[N+]([O-])=O)[N+]([O-])=O 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 64719-41-1 CH$LINK: CHEBI 7958 CH$LINK: KEGG C11019 CH$LINK: PUBCHEM CID:38479 CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 35265
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 27.954 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 282.1445 MS$FOCUSED_ION: PRECURSOR_M/Z 282.1448 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-6z20000000-5c62bdea59694da44c70 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0386 C6H5+ 1 77.0386 -0.09 78.0338 C5H4N+ 1 78.0338 -0.69 79.0418 C5H5N+ 1 79.0417 2.05 80.0495 C5H6N+ 1 80.0495 -0.22 81.0573 C5H7N+ 1 81.0573 0.47 90.034 C6H4N+ 1 90.0338 2.27 91.0417 C6H5N+ 1 91.0417 0.08 92.0495 C6H6N+ 1 92.0495 0.08 93.0449 C5H5N2+ 1 93.0447 1.68 93.0573 C6H7N+ 1 93.0573 -0.15 96.0445 C5H6NO+ 1 96.0444 1.09 103.0417 C7H5N+ 1 103.0417 0.7 104.0371 C6H4N2+ 1 104.0369 2.09 104.0494 C7H6N+ 1 104.0495 -0.51 105.0447 C6H5N2+ 1 105.0447 -0.07 106.0287 C6H4NO+ 1 106.0287 -0.62 106.0652 C7H8N+ 1 106.0651 0.88 107.0602 C6H7N2+ 1 107.0604 -1.62 110.06 C6H8NO+ 1 110.06 -0.56 117.0448 C7H5N2+ 1 117.0447 0.75 117.0574 C8H7N+ 1 117.0573 0.66 118.0526 C7H6N2+ 1 118.0525 0.27 118.0653 C8H8N+ 1 118.0651 1.47 119.0604 C7H7N2+ 1 119.0604 0.3 120.0196 C5H2N3O+ 1 120.0192 3.36 120.0444 C7H6NO+ 1 120.0444 0.45 120.0682 C7H8N2+ 1 120.0682 -0.11 121.0394 C6H5N2O+ 1 121.0396 -1.64 122.0477 C6H6N2O+ 1 122.0475 2.1 126.055 C6H8NO2+ 1 126.055 -0.02 129.0448 C8H5N2+ 1 129.0447 0.79 130.0404 C7H4N3+ 1 130.04 3.36 130.0526 C8H6N2+ 1 130.0525 0.41 131.0478 C7H5N3+ 1 131.0478 0.05 131.0603 C8H7N2+ 1 131.0604 -0.43 132.0556 C7H6N3+ 1 132.0556 -0.09 133.0397 C7H5N2O+ 1 133.0396 0.17 134.0601 C8H8NO+ 1 134.06 0.23 135.0553 C7H7N2O+ 1 135.0553 0.22 136.0635 C7H8N2O+ 1 136.0631 2.54 147.0554 C8H7N2O+ 1 147.0553 0.51 148.0631 C8H8N2O+ 1 148.0631 -0.04 149.0584 C7H7N3O+ 1 149.0584 0.26 160.0506 C8H6N3O+ 1 160.0505 0.37 163.05 C8H7N2O2+ 1 163.0502 -1.11 164.0583 C8H8N2O2+ 1 164.058 1.47 176.0456 C8H6N3O2+ 1 176.0455 1.06 177.0533 C8H7N3O2+ 1 177.0533 0.33 178.0612 C8H8N3O2+ 1 178.0611 0.3 188.1073 C12H14NO+ 1 188.107 1.39 194.0561 C8H8N3O3+ 1 194.056 0.2 212.0667 C8H10N3O4+ 1 212.0666 0.7 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 77.0386 2209.9 27 78.0338 12694.5 158 79.0418 1859.8 23 80.0495 15365.7 191 81.0573 2718.7 33 90.034 1616.4 20 91.0417 36319.5 453 92.0495 17254.3 215 93.0449 3335 41 93.0573 3795 47 96.0445 3234.5 40 103.0417 12234.4 152 104.0371 2773.3 34 104.0494 3963.1 49 105.0447 8935.8 111 106.0287 2298 28 106.0652 3731.4 46 107.0602 4158.7 51 110.06 2390.7 29 117.0448 6265 78 117.0574 2191.4 27 118.0526 45721.1 570 118.0653 2435.5 30 119.0604 44293.5 552 120.0196 3430.5 42 120.0444 7453.8 92 120.0682 4760.7 59 121.0394 4700.7 58 122.0477 3282.7 40 126.055 8152.9 101 129.0448 5066.3 63 130.0404 2291.7 28 130.0526 9866 123 131.0478 7073.2 88 131.0603 13399.6 167 132.0556 5508 68 133.0397 2709.7 33 134.0601 4500.3 56 135.0553 8478.8 105 136.0635 2933.2 36 147.0554 39211.4 489 148.0631 59525.1 742 149.0584 22983.6 286 160.0506 12548.1 156 163.05 2806.4 35 164.0583 10014.7 124 176.0456 4481.3 55 177.0533 33648.9 419 178.0612 40528.4 505 188.1073 2935.3 36 194.0561 80070.1 999 212.0667 31775 396 //