MassBank Record: SM843503



 Pendimethalin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM843503
RECORD_TITLE: Pendimethalin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8435

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$EXACT_MASS: 281.13756 CH$SMILES: CCC(CC)Nc1c(cc(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: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.761 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 282.1446 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-03fr-2980000000-71d5b5ce1d194570b4a3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0701 C4H9+ 1 57.0699 4.68 60.081 C3H10N+ 1 60.0808 3.53 66.034 C4H4N+ 1 66.0338 2.91 67.0418 C4H5N+ 1 67.0417 2.82 68.0496 C4H6N+ 1 68.0495 1.5 69.0701 C5H9+ 1 69.0699 2.83 71.0857 C5H11+ 1 71.0855 2.47 72.089 H12N2O2+ 1 72.0893 -4.43 73.0649 C4H9O+ 1 73.0648 1.02 78.0339 C5H4N+ 1 78.0338 0.36 80.0495 C5H6N+ 1 80.0495 0.77 81.053 H7N3O2+ 1 81.0533 -3.9 81.07 C6H9+ 1 81.0699 1.59 91.0417 C6H5N+ 1 91.0417 0.28 91.0543 C7H7+ 1 91.0542 0.92 92.0451 CH6N3O2+ 1 92.0455 -4.28 92.0496 C6H6N+ 1 92.0495 0.84 95.0856 C7H11+ 1 95.0855 0.75 96.0445 C5H6NO+ 1 96.0444 0.78 103.0417 C7H5N+ 1 103.0417 0.37 104.0451 C2H6N3O2+ 1 104.0455 -3.87 105.0449 C6H5N2+ 1 105.0447 1.77 107.0604 C6H7N2+ 1 107.0604 0.11 108.0809 C7H10N+ 1 108.0808 1.36 109.1016 C8H13+ 1 109.1012 3.42 118.0526 C7H6N2+ 1 118.0525 0.13 119.056 C2H7N4O2+ 1 119.0564 -3.11 119.0605 C7H7N2+ 1 119.0604 0.91 119.0855 C9H11+ 1 119.0855 -0.48 120.0639 C2H8N4O2+ 1 120.0642 -2.13 120.0809 C8H10N+ 1 120.0808 0.63 121.0398 C6H5N2O+ 1 121.0396 1.29 131.0483 C7H5N3+ 1 131.0478 3.92 131.0603 C8H7N2+ 1 131.0604 -0.76 133.0887 C9H11N+ 1 133.0886 0.47 134.0964 C9H12N+ 1 134.0964 0.12 135.0551 C7H7N2O+ 1 135.0553 -1.29 136.0586 C2H8N4O3+ 1 136.0591 -3.94 145.0891 C10H11N+ 1 145.0886 3.44 146.0966 C10H12N+ 1 146.0964 1.07 147.0553 C8H7N2O+ 1 147.0553 0.24 148.0631 C8H8N2O+ 1 148.0631 -0.43 148.0935 CH14N3O5+ 1 148.0928 4.49 148.112 C10H14N+ 1 148.1121 -0.71 149.0587 C7H7N3O+ 1 149.0584 2.28 149.0667 C3H9N4O3+ 1 149.0669 -1.66 150.062 C2H8N5O3+ 1 150.0622 -1.19 150.0682 C9H10O2+ 1 150.0675 4.54 151.0628 C8H9NO2+ 1 151.0628 0.12 158.0965 C11H12N+ 1 158.0964 0.64 159.1044 C11H13N+ 1 159.1043 0.76 160.112 C11H14N+ 1 160.1121 -0.37 163.0505 C8H7N2O2+ 1 163.0502 1.51 176.1435 C12H18N+ 1 176.1434 0.6 177.0532 C8H7N3O2+ 1 177.0533 -0.55 178.0608 C8H8N3O2+ 1 178.0611 -1.73 179.0651 C3H9N5O4+ 1 179.0649 1.34 181.0506 C10H5N4+ 1 181.0509 -1.56 184.0525 C12H8O2+ 1 184.0519 3.45 187.0454 C5H7N4O4+ 1 187.0462 -4.22 194.0562 C8H8N3O3+ 1 194.056 1.11 195.0523 C9H9NO4+ 1 195.0526 -1.44 195.0596 C3H9N5O5+ 1 195.0598 -1.17 196.0608 C9H10NO4+ 1 196.0604 1.62 197.0689 C9H11NO4+ 1 197.0683 3.5 202.1223 C13H16NO+ 1 202.1226 -1.6 212.0667 C8H10N3O4+ 1 212.0666 0.43 214.0715 C9H12NO5+ 2 214.071 2.34 238.048 C12H6N4O2+ 1 238.0485 -2.24 242.051 C7H8N5O5+ 1 242.052 -3.94 256.0581 C12H8N4O3+ 1 256.0591 -4.04 269.0743 C9H11N5O5+ 1 269.0755 -4.36 284.0189 C12H4N4O5+ 1 284.0176 4.36 284.0537 C13H8N4O4+ 1 284.054 -0.94 284.0988 C10H14N5O5+ 1 284.0989 -0.57 PK$NUM_PEAK: 75 PK$PEAK: m/z int. rel.int. 57.0701 4578.9 8 60.081 32698.2 58 66.034 3096.4 5 67.0418 5304.4 9 68.0496 3143.2 5 69.0701 3204.3 5 71.0857 40116.7 71 72.089 12163.1 21 73.0649 30006.4 53 78.0339 13745.8 24 80.0495 15607 28 81.053 7338.4 13 81.07 3744.6 6 91.0417 43204.1 77 91.0543 4675.7 8 92.0451 19169.8 34 92.0496 6804.3 12 95.0856 3724.4 6 96.0445 5545.9 9 103.0417 5140.8 9 104.0451 3257.4 5 105.0449 6902.5 12 107.0604 4684.9 8 108.0809 4030.6 7 109.1016 2926.2 5 118.0526 20451 36 119.056 12778.1 22 119.0605 14445 25 119.0855 3773.8 6 120.0639 11745.3 21 120.0809 6544.9 11 121.0398 2989.5 5 131.0483 3628.6 6 131.0603 2855.4 5 133.0887 6977.9 12 134.0964 52877.7 94 135.0551 5590.4 10 136.0586 3551.1 6 145.0891 4425.3 7 146.0966 23317.1 41 147.0553 7121.4 12 148.0631 15173.6 27 148.0935 3545.4 6 148.112 4083.3 7 149.0587 13434.6 24 149.0667 11489.1 20 150.062 5217.9 9 150.0682 2848.2 5 151.0628 3497.4 6 158.0965 11543.6 20 159.1044 5468.1 9 160.112 20867.4 37 163.0505 3651.3 6 176.1435 324637.3 582 177.0532 4582.3 8 178.0608 5233.2 9 179.0651 3369.9 6 181.0506 3115.6 5 184.0525 13885.9 24 187.0454 3648.2 6 194.0562 32710.8 58 195.0523 3711.9 6 195.0596 36704.7 65 196.0608 61854.6 110 197.0689 17124.6 30 202.1223 3185.5 5 212.0667 75745.9 135 214.0715 556748.6 999 238.048 3740 6 242.051 29735.7 53 256.0581 5748.3 10 269.0743 5338.3 9 284.0189 12255.2 21 284.0537 13781.7 24 284.0988 30734.8 55 //