ACCESSION: MSBNK-Athens_Univ-AU254905
RECORD_TITLE: Pendimethalin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2549

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$EXACT_MASS: 281.1375561
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.838 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 308.0036
MS$FOCUSED_ION: PRECURSOR_M/Z 282.1448
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-0900000000-86ff6c4d818fdb9cf7ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0509 C4H8NO3+ 2 118.0499 9.13
  119.0588 C4H9NO3+ 2 119.0577 9.21
  120.0673 C7H8N2+ 2 120.0682 -7.35
  129.0443 C8H5N2+ 2 129.0447 -3.56
  131.0593 C8H7N2+ 2 131.0604 -8.04
  132.0555 C7H6N3+ 3 132.0556 -0.69
  134.0946 C6H14O3+ 3 134.0937 6.01
  136.0379 C7H6NO2+ 2 136.0393 -10.66
  144.0778 C7H12O3+ 3 144.0781 -2.11
  147.054 C8H7N2O+ 2 147.0553 -8.87
  148.0614 C5H10NO4+ 2 148.0604 6.29
  149.0211 C6H3N3O2+ 2 149.022 -5.81
  163.0484 C8H7N2O2+ 1 163.0502 -11.17
  176.143 C12H18N+ 3 176.1434 -2.24
  178.0595 C8H8N3O2+ 2 178.0611 -9.09
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  118.0509 396 199
  119.0588 1188 598
  120.0673 372 187
  129.0443 536 269
  131.0593 456 229
  132.0555 300 151
  134.0946 304 153
  136.0379 344 173
  144.0778 332 167
  147.054 928 467
  148.0614 1984 999
  149.0211 516 259
  163.0484 496 249
  176.143 300 151
  178.0595 660 332
//