ACCESSION: MSBNK-UFZ-WANA048725AF82PH
RECORD_TITLE: Pendimethalin; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00kg-8900000000-8dca2e9b9b289a1f52c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -2.35
  65.0386 C5H5+ 1 65.0386 -0.09
  66.0338 C4H4N+ 1 66.0338 -0.1
  66.0463 C5H6+ 1 66.0464 -1.42
  77.0387 C6H5+ 1 77.0386 1.17
  78.0339 C5H4N+ 1 78.0338 1.51
  80.0496 C5H6N+ 1 80.0495 1.7
  90.034 C6H4N+ 1 90.0338 1.5
  91.0419 C6H5N+ 1 91.0417 2.56
  91.0544 C7H7+ 1 91.0542 2.2
  92.0497 C6H6N+ 1 92.0495 2.11
  93.0451 C5H5N2+ 1 93.0447 4.57
  93.0575 C6H7N+ 1 93.0573 1.75
  103.0418 C7H5N+ 1 103.0417 1.65
  104.0495 C7H6N+ 1 104.0495 -0.12
  105.045 C6H5N2+ 1 105.0447 2.95
  117.0449 C7H5N2+ 1 117.0447 1.09
  118.0529 C7H6N2+ 1 118.0525 2.57
  118.0653 C8H8N+ 1 118.0651 1.31
  119.0606 C7H7N2+ 1 119.0604 1.96
  120.0685 C7H8N2+ 1 120.0682 2.83
  129.045 C8H5N2+ 1 129.0447 2.44
  130.0402 C7H4N3+ 1 130.04 1.74
  131.0607 C8H7N2+ 1 131.0604 2.29
  147.0556 C8H7N2O+ 1 147.0553 2.37
  148.0635 C8H8N2O+ 1 148.0631 2.35
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  53.0385 1759.2 142
  65.0386 7869.8 638
  66.0338 1933.8 156
  66.0463 2217.9 179
  77.0387 1433.5 116
  78.0339 3489.9 283
  80.0496 4074.4 330
  90.034 1673.3 135
  91.0419 7150.2 580
  91.0544 2869.5 232
  92.0497 12313.2 999
  93.0451 1483.3 120
  93.0575 2880 233
  103.0418 4781.6 387
  104.0495 3201 259
  105.045 7650.5 620
  117.0449 2526.5 204
  118.0529 1751 142
  118.0653 1279.9 103
  119.0606 11333.7 919
  120.0685 3280.6 266
  129.045 3408.1 276
  130.0402 1604.9 130
  131.0607 3700.4 300
  147.0556 2531.4 205
  148.0635 10013.4 812
//