ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 35265
CH$LINK: COMPTOX DTXSID7024245

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//