ACCESSION: MSBNK-UFZ-WANA0487213166PH
RECORD_TITLE: Pendimethalin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 13.728 min

MS$FOCUSED_ION: BASE_PEAK 282.1451
MS$FOCUSED_ION: PRECURSOR_M/Z 282.1448
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4877907
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$SPLASH: splash10-00ke-4900000000-f42275500964d09b1205
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -2.21
  65.0386 C5H5+ 1 65.0386 0.49
  66.0339 C4H4N+ 1 66.0338 0.71
  66.0464 C5H6+ 1 66.0464 0.55
  67.0417 C4H5N+ 1 67.0417 0.64
  68.0496 C4H6N+ 1 68.0495 2.03
  77.0386 C6H5+ 1 77.0386 0.68
  78.0339 C5H4N+ 1 78.0338 1.51
  80.0496 C5H6N+ 1 80.0495 1.99
  81.0576 C5H7N+ 1 81.0573 3.3
  90.034 C6H4N+ 1 90.0338 2.34
  91.0419 C6H5N+ 1 91.0417 2.48
  92.0372 C5H4N2+ 1 92.0369 2.8
  92.0497 C6H6N+ 1 92.0495 2.36
  93.045 C5H5N2+ 1 93.0447 3.1
  93.0576 C6H7N+ 1 93.0573 3.15
  96.0446 C5H6NO+ 1 96.0444 2.47
  96.0571 C6H8O+ 1 96.057 1.41
  103.0419 C7H5N+ 1 103.0417 2.25
  104.0371 C6H4N2+ 1 104.0369 2.4
  104.0498 C7H6N+ 1 104.0495 3.1
  105.045 C6H5N2+ 1 105.0447 2.59
  106.0653 C7H8N+ 1 106.0651 1.96
  110.0602 C6H8NO+ 1 110.06 1.13
  117.0451 C7H5N2+ 1 117.0447 3.11
  117.0575 C8H7N+ 1 117.0573 1.91
  118.0529 C7H6N2+ 1 118.0525 2.82
  118.0653 C8H8N+ 1 118.0651 1.83
  119.0606 C7H7N2+ 1 119.0604 2.28
  120.0195 C5H2N3O+ 1 120.0192 2.04
  120.0447 C7H6NO+ 1 120.0444 2.88
  120.0685 C7H8N2+ 1 120.0682 2.32
  121.04 C6H5N2O+ 1 121.0396 3.01
  122.0478 C6H6N2O+ 1 122.0475 2.92
  126.0551 C6H8NO2+ 1 126.055 1.54
  129.0452 C8H5N2+ 1 129.0447 3.39
  130.0403 C7H4N3+ 1 130.04 2.45
  130.053 C8H6N2+ 1 130.0525 3.36
  131.0607 C8H7N2+ 1 131.0604 2.41
  132.0558 C7H6N3+ 1 132.0556 1.61
  133.0396 C7H5N2O+ 1 133.0396 0.04
  135.0556 C7H7N2O+ 1 135.0553 2.42
  147.0556 C8H7N2O+ 1 147.0553 2.37
  148.0634 C8H8N2O+ 1 148.0631 2.14
  160.0509 C8H6N3O+ 1 160.0505 2.2
  178.0615 C8H8N3O2+ 1 178.0611 2.42
  194.0564 C8H8N3O3+ 2 194.056 1.93
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  53.0385 5377.2 104
  65.0386 8879.9 172
  66.0339 4625.4 89
  66.0464 4039.6 78
  67.0417 2899.3 56
  68.0496 1882.2 36
  77.0386 1969.5 38
  78.0339 13026.9 253
  80.0496 13733 267
  81.0576 2326.9 45
  90.034 3053.9 59
  91.0419 35683.4 694
  92.0372 1766.2 34
  92.0497 24417.4 475
  93.045 4200.3 81
  93.0576 5534 107
  96.0446 3072 59
  96.0571 3352.6 65
  103.0419 14045.3 273
  104.0371 3561.4 69
  104.0498 5249.9 102
  105.045 12559.4 244
  106.0653 3646 70
  110.0602 2532.3 49
  117.0451 5272.6 102
  117.0575 3260.8 63
  118.0529 17358.9 337
  118.0653 2813.5 54
  119.0606 40772.7 793
  120.0195 4437.9 86
  120.0447 8295.5 161
  120.0685 5685.6 110
  121.04 2222.8 43
  122.0478 3258.6 63
  126.0551 4646.6 90
  129.0452 7581 147
  130.0403 2339.5 45
  130.053 6938.9 135
  131.0607 12697.3 247
  132.0558 6419.3 124
  133.0396 3453 67
  135.0556 4795.4 93
  147.0556 20307.6 395
  148.0634 51346.1 999
  160.0509 7412 144
  178.0615 20443.3 397
  194.0564 12278.1 238
//