ACCESSION: MSBNK-UFZ-WANA0487237762PH
RECORD_TITLE: Pendimethalin; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-00kg-5900000000-3fe30a84de8af1e0a2cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.7
  65.0386 C5H5+ 1 65.0386 0.49
  66.0339 C4H4N+ 1 66.0338 1.4
  66.0464 C5H6+ 1 66.0464 0.43
  67.0416 C4H5N+ 1 67.0417 -0.15
  68.0495 C4H6N+ 1 68.0495 0.8
  77.0388 C6H5+ 1 77.0386 2.26
  78.034 C5H4N+ 1 78.0338 1.81
  80.0497 C5H6N+ 1 80.0495 2.28
  81.0572 C5H7N+ 1 81.0573 -0.75
  90.034 C6H4N+ 1 90.0338 1.41
  91.0419 C6H5N+ 1 91.0417 2.73
  91.0545 C7H7+ 1 91.0542 3.12
  92.0371 C5H4N2+ 1 92.0369 1.64
  92.0498 C6H6N+ 1 92.0495 3.02
  93.0451 C5H5N2+ 1 93.0447 4.33
  93.0577 C6H7N+ 1 93.0573 4.05
  96.0448 C5H6NO+ 1 96.0444 4.14
  96.0573 C6H8O+ 1 96.057 3.24
  103.0419 C7H5N+ 1 103.0417 2.76
  104.0372 C6H4N2+ 1 104.0369 3.35
  104.0498 C7H6N+ 1 104.0495 3.18
  105.045 C6H5N2+ 1 105.0447 2.81
  106.0656 C7H8N+ 1 106.0651 4.26
  110.06 C6H8NO+ 1 110.06 -0.68
  117.0451 C7H5N2+ 1 117.0447 3.5
  117.0576 C8H7N+ 1 117.0573 2.17
  118.0528 C7H6N2+ 1 118.0525 1.98
  118.0656 C8H8N+ 1 118.0651 3.64
  119.0607 C7H7N2+ 1 119.0604 2.41
  120.0192 C5H2N3O+ 1 120.0192 -0.44
  120.0447 C7H6NO+ 1 120.0444 2.69
  120.0686 C7H8N2+ 1 120.0682 3.53
  121.0393 C6H5N2O+ 1 121.0396 -2.66
  122.0476 C6H6N2O+ 1 122.0475 0.79
  126.0551 C6H8NO2+ 1 126.055 0.99
  129.0451 C8H5N2+ 1 129.0447 3.27
  130.0404 C7H4N3+ 1 130.04 3.27
  130.0528 C8H6N2+ 1 130.0525 1.96
  131.0607 C8H7N2+ 1 131.0604 2.18
  132.0558 C7H6N3+ 1 132.0556 1.15
  133.0402 C7H5N2O+ 1 133.0396 4.17
  135.0559 C7H7N2O+ 1 135.0553 4.56
  147.0557 C8H7N2O+ 1 147.0553 2.99
  148.0635 C8H8N2O+ 1 148.0631 2.56
  160.0509 C8H6N3O+ 1 160.0505 2.49
  178.0617 C8H8N3O2+ 2 178.0611 3.27
  194.0568 C8H8N3O3+ 2 194.056 4.14
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  53.0385 2445.9 99
  65.0386 8682.2 353
  66.0339 1984.7 80
  66.0464 2492.6 101
  67.0416 1436.5 58
  68.0495 1180.3 48
  77.0388 2521 102
  78.034 6313.7 257
  80.0497 7496.9 305
  81.0572 1082.3 44
  90.034 2015.2 82
  91.0419 16381.4 667
  91.0545 2860 116
  92.0371 1169.7 47
  92.0498 19162.3 781
  93.0451 1508.6 61
  93.0577 2978.5 121
  96.0448 2235.1 91
  96.0573 1667 67
  103.0419 8469.4 345
  104.0372 1517.6 61
  104.0498 4946.9 201
  105.045 10360.2 422
  106.0656 1959.9 79
  110.06 1743.2 71
  117.0451 2369.9 96
  117.0576 2176.4 88
  118.0528 5626 229
  118.0656 2266.1 92
  119.0607 21329.6 869
  120.0192 2281.8 93
  120.0447 3958.5 161
  120.0686 4766.6 194
  121.0393 1747.1 71
  122.0476 1259.2 51
  126.0551 1114.6 45
  129.0451 3448.3 140
  130.0404 1572.1 64
  130.0528 2495.5 101
  131.0607 5513.6 224
  132.0558 2214.7 90
  133.0402 1715.7 69
  135.0559 1630.9 66
  147.0557 6590.3 268
  148.0635 24506.1 999
  160.0509 2337.5 95
  178.0617 5912.7 241
  194.0568 1530.8 62
//