ACCESSION: MSBNK-UFZ-UF405902
RECORD_TITLE: Pendimethalin; LC-ESI-ITFT; MS2; CE: 80; 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
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$LINK: CHEMSPIDER 35265
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-0fr7-3900000000-29fccd1614d8083b5ef1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.48
  78.0338 C5H4N+ 1 78.0338 -0.69
  79.0417 C5H5N+ 1 79.0417 0.41
  80.0494 C5H6N+ 1 80.0495 -0.61
  81.0571 C5H7N+ 1 81.0573 -2.17
  90.0339 C6H4N+ 1 90.0338 0.75
  91.0416 C6H5N+ 1 91.0417 -0.34
  92.0494 C6H6N+ 1 92.0495 -0.41
  93.0446 C5H5N2+ 1 93.0447 -0.86
  93.0573 C6H7N+ 1 93.0573 0.34
  96.0444 C5H6NO+ 1 96.0444 0.46
  103.0416 C7H5N+ 1 103.0417 -0.26
  104.0366 C6H4N2+ 1 104.0369 -3.27
  104.0495 C7H6N+ 1 104.0495 -0.14
  105.0446 C6H5N2+ 1 105.0447 -0.87
  106.0285 C6H4NO+ 1 106.0287 -1.91
  106.065 C7H8N+ 1 106.0651 -1.49
  107.0602 C6H7N2+ 1 107.0604 -2.05
  110.06 C6H8NO+ 1 110.06 -0.08
  117.0447 C7H5N2+ 1 117.0447 -0.36
  117.0572 C8H7N+ 1 117.0573 -0.64
  118.0526 C7H6N2+ 1 118.0525 0.4
  118.0652 C8H8N+ 1 118.0651 0.44
  119.0603 C7H7N2+ 1 119.0604 -0.47
  120.0192 C5H2N3O+ 1 120.0192 -0.26
  120.0443 C7H6NO+ 1 120.0444 -1.01
  120.0682 C7H8N2+ 1 120.0682 -0.17
  121.0397 C6H5N2O+ 1 121.0396 0.76
  122.0474 C6H6N2O+ 1 122.0475 -0.34
  126.0544 C6H8NO2+ 1 126.055 -4.02
  129.0447 C8H5N2+ 1 129.0447 -0.16
  130.04 C7H4N3+ 1 130.04 0.08
  130.0526 C8H6N2+ 1 130.0525 0.29
  131.0476 C7H5N3+ 1 131.0478 -1.81
  131.0603 C8H7N2+ 1 131.0604 -0.2
  132.0556 C7H6N3+ 1 132.0556 -0.09
  133.0398 C7H5N2O+ 1 133.0396 0.85
  134.0601 C8H8NO+ 1 134.06 0.8
  135.0552 C7H7N2O+ 1 135.0553 -0.34
  136.063 C7H8N2O+ 1 136.0631 -1.05
  147.0553 C8H7N2O+ 1 147.0553 -0.21
  148.0631 C8H8N2O+ 1 148.0631 -0.35
  149.0586 C7H7N3O+ 1 149.0584 1.28
  160.0508 C8H6N3O+ 1 160.0505 1.42
  163.05 C8H7N2O2+ 1 163.0502 -1.01
  164.0584 C8H8N2O2+ 1 164.058 2.4
  176.046 C8H6N3O2+ 2 176.0455 2.88
  177.0533 C8H7N3O2+ 1 177.0533 0.25
  178.061 C8H8N3O2+ 1 178.0611 -0.38
  194.0557 C8H8N3O3+ 1 194.056 -1.45
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  77.0385 8079.2 154
  78.0338 14316.7 273
  79.0417 1774.1 33
  80.0494 10680.4 203
  81.0571 1310.8 25
  90.0339 4277.5 81
  91.0416 26430.2 504
  92.0494 34265.8 654
  93.0446 3984.3 76
  93.0573 6299.8 120
  96.0444 2502.5 47
  103.0416 18677.3 356
  104.0366 3538.1 67
  104.0495 13766.1 262
  105.0446 23979.4 457
  106.0285 1852.1 35
  106.065 3189.6 60
  107.0602 2832.4 54
  110.06 5352.5 102
  117.0447 8497.5 162
  117.0572 5569.3 106
  118.0526 10372.8 198
  118.0652 6656.6 127
  119.0603 52332 999
  120.0192 5572.7 106
  120.0443 8320.2 158
  120.0682 11843.1 226
  121.0397 3662.6 69
  122.0474 2836.3 54
  126.0544 1876.1 35
  129.0447 9121.2 174
  130.04 6181.8 118
  130.0526 4066.3 77
  131.0476 2502.8 47
  131.0603 16158.2 308
  132.0556 7326.2 139
  133.0398 4296.2 82
  134.0601 2105.6 40
  135.0552 4471.9 85
  136.063 2595.3 49
  147.0553 15671.3 299
  148.0631 43261 825
  149.0586 2993.1 57
  160.0508 5425.2 103
  163.05 2470.1 47
  164.0584 1962.1 37
  176.046 2567 49
  177.0533 3690.3 70
  178.061 8976.1 171
  194.0557 2742.3 52
//