ACCESSION: MSBNK-UFZ-WANA048713D9F1PH
RECORD_TITLE: Pendimethalin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 281.137556088
CH$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$LINK: CHEBI 83569
CH$LINK: KEGG C11019
CH$LINK: PUBCHEM CID:38479
CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35265
CH$LINK: COMPTOX DTXSID7024245

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.718 min

MS$FOCUSED_ION: BASE_PEAK 282.1452
MS$FOCUSED_ION: PRECURSOR_M/Z 282.1448
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5672277.5
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 3.11.2

PK$SPLASH: splash10-0297-1910000000-9b617fafd470d7e55b53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.7
  66.0338 C4H4N+ 1 66.0338 0.12
  66.0465 C5H6+ 1 66.0464 1
  68.0494 C4H6N+ 1 68.0495 -0.88
  71.0856 C5H11+ 1 71.0855 1.21
  78.034 C5H4N+ 1 78.0338 2.43
  80.0496 C5H6N+ 1 80.0495 1.46
  91.0418 C6H5N+ 1 91.0417 2.16
  92.0497 C6H6N+ 1 92.0495 2.21
  93.0449 C5H5N2+ 1 93.0447 1.72
  103.0418 C7H5N+ 1 103.0417 1.09
  105.045 C6H5N2+ 1 105.0447 2.24
  107.0607 C6H7N2+ 1 107.0604 3.33
  108.0447 C6H6NO+ 1 108.0444 2.93
  117.0449 C7H5N2+ 1 117.0447 1.8
  118.0528 C7H6N2+ 1 118.0525 2.43
  119.0606 C7H7N2+ 1 119.0604 1.96
  120.0447 C7H6NO+ 1 120.0444 2.63
  121.0402 C6H5N2O+ 1 121.0396 4.39
  126.0549 C6H8NO2+ 1 126.055 -0.36
  130.0526 C8H6N2+ 1 130.0525 0.65
  131.0478 C7H5N3+ 1 131.0478 0.21
  131.0608 C8H7N2+ 1 131.0604 3.33
  134.0603 C8H8NO+ 1 134.06 2.27
  135.0555 C7H7N2O+ 1 135.0553 1.6
  136.0631 C7H8N2O+ 1 136.0631 -0.32
  147.0557 C8H7N2O+ 1 147.0553 2.55
  148.0505 C7H6N3O+ 1 148.0505 -0.33
  148.0634 C8H8N2O+ 1 148.0631 1.81
  149.0588 C7H7N3O+ 1 149.0584 2.95
  160.0509 C8H6N3O+ 1 160.0505 2.37
  164.0587 C8H8N2O2+ 1 164.058 4.38
  165.0662 C8H9N2O2+ 1 165.0659 1.85
  166.0608 C7H8N3O2+ 1 166.0611 -1.91
  166.0735 C8H10N2O2+ 1 166.0737 -1.19
  176.046 C8H6N3O2+ 2 176.0455 3.17
  177.0537 C8H7N3O2+ 1 177.0533 2.47
  178.0615 C8H8N3O2+ 1 178.0611 2.12
  194.0564 C8H8N3O3+ 2 194.056 2.07
  195.0642 C8H9N3O3+ 1 195.0638 1.76
  212.067 C8H10N3O4+ 1 212.0666 1.92
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  53.0385 1512.6 26
  66.0338 3180.9 55
  66.0465 1370.4 24
  68.0494 1234.4 21
  71.0856 10991 192
  78.034 3728.4 65
  80.0496 6898.2 120
  91.0418 16846.9 295
  92.0497 4167.8 73
  93.0449 1654.6 28
  103.0418 2543.6 44
  105.045 3079.4 53
  107.0607 1467.1 25
  108.0447 4369.7 76
  117.0449 1909.9 33
  118.0528 26539 465
  119.0606 12140.7 212
  120.0447 2723.7 47
  121.0402 1470.8 25
  126.0549 3831.4 67
  130.0526 2921.5 51
  131.0478 2207.8 38
  131.0608 3085.4 54
  134.0603 2532.3 44
  135.0555 2759.2 48
  136.0631 2285.7 40
  147.0557 14291.5 250
  148.0505 1236.7 21
  148.0634 22112.3 387
  149.0588 10865.5 190
  160.0509 3316 58
  164.0587 5666.6 99
  165.0662 3843.8 67
  166.0608 1445.5 25
  166.0735 1997.4 35
  176.046 1308.2 22
  177.0537 15323.8 268
  178.0615 13516.5 236
  194.0564 57006.5 999
  195.0642 19402.1 340
  212.067 45941.9 805
//