ACCESSION: MSBNK-UFZ-WANA0487155BE0PH
RECORD_TITLE: Pendimethalin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00ke-2900000000-3b339cb61419c63e4be6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -3.35
  66.0339 C4H4N+ 1 66.0338 1.16
  66.0462 C5H6+ 1 66.0464 -3.16
  67.0418 C4H5N+ 1 67.0417 2.12
  71.0856 C5H11+ 1 71.0855 0.78
  78.0339 C5H4N+ 1 78.0338 0.57
  80.0497 C5H6N+ 1 80.0495 2.32
  91.0419 C6H5N+ 1 91.0417 2.41
  92.0498 C6H6N+ 1 92.0495 3.2
  96.0447 C5H6NO+ 1 96.0444 2.95
  103.0417 C7H5N+ 1 103.0417 0.79
  105.0449 C6H5N2+ 1 105.0447 2.1
  108.0448 C6H6NO+ 1 108.0444 4.13
  117.045 C7H5N2+ 1 117.0447 2.51
  118.0528 C7H6N2+ 1 118.0525 2.3
  119.0607 C7H7N2+ 1 119.0604 2.47
  120.0444 C7H6NO+ 1 120.0444 0.02
  121.0396 C6H5N2O+ 1 121.0396 -0.59
  126.0552 C6H8NO2+ 1 126.055 2
  130.0528 C8H6N2+ 1 130.0525 2.06
  131.0479 C7H5N3+ 1 131.0478 0.44
  131.0607 C8H7N2+ 1 131.0604 2.16
  135.0556 C7H7N2O+ 1 135.0553 2.05
  147.0556 C8H7N2O+ 1 147.0553 2.14
  148.0634 C8H8N2O+ 1 148.0631 1.71
  149.0589 C7H7N3O+ 1 149.0584 3.56
  160.0507 C8H6N3O+ 1 160.0505 1.23
  164.0584 C8H8N2O2+ 1 164.058 2.14
  165.0658 C8H9N2O2+ 1 165.0659 -0.09
  176.0454 C8H6N3O2+ 1 176.0455 -0.03
  177.0537 C8H7N3O2+ 1 177.0533 2.56
  178.0615 C8H8N3O2+ 1 178.0611 2.04
  194.0564 C8H8N3O3+ 2 194.056 2.07
  195.0645 C8H9N3O3+ 2 195.0638 3.24
  212.0674 C8H10N3O4+ 1 212.0666 3.93
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  53.0384 1677.6 86
  66.0339 2668.7 136
  66.0462 1242.7 63
  67.0418 1096.5 56
  71.0856 4458.6 228
  78.0339 3466 177
  80.0497 4315 221
  91.0419 14519.2 744
  92.0498 5588.6 286
  96.0447 1317.3 67
  103.0417 3183.2 163
  105.0449 2686 137
  108.0448 1873.5 96
  117.045 2275.3 116
  118.0528 11430.6 586
  119.0607 12487.7 640
  120.0444 2203.5 112
  121.0396 1432.4 73
  126.0552 2228.6 114
  130.0528 3159.4 162
  131.0479 1533.5 78
  131.0607 3364.8 172
  135.0556 2751.2 141
  147.0556 10230.9 524
  148.0634 19482.9 999
  149.0589 6651.2 341
  160.0507 3374.3 173
  164.0584 2745.4 140
  165.0658 1463.5 75
  176.0454 1583.7 81
  177.0537 8091.8 414
  178.0615 11017.6 564
  194.0564 14534.8 745
  195.0645 8625.2 442
  212.0674 4175 214
//