ACCESSION: MSBNK-Athens_Univ-AU254902
RECORD_TITLE: Pendimethalin; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 12.818 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$FOCUSED_ION: BASE_PEAK 308.0041
MS$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$SPLASH: splash10-03di-0490000000-62fb6165ae2d4f61be76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0523 C7H6N2+ 2 118.0525 -1.9
  119.059 C4H9NO3+ 2 119.0577 11.19
  147.054 C8H7N2O+ 2 147.0553 -8.71
  148.0622 C8H8N2O+ 2 148.0631 -6.46
  149.0223 C6H3N3O2+ 3 149.022 2.17
  149.058 C7H7N3O+ 3 149.0584 -2.37
  150.0265 C6H4N3O2+ 1 150.0298 -22.03
  177.0527 C8H7N3O2+ 2 177.0533 -3.25
  178.0594 C8H8N3O2+ 2 178.0611 -9.45
  194.055 C8H8N3O3+ 2 194.056 -5.33
  195.0617 C8H9N3O3+ 2 195.0638 -10.79
  212.0659 C8H10N3O4+ 2 212.0666 -3.24
  213.0689 C7[13]CH10N3O4+ 1 213.0705 -7.63
  252.1147 C12H16N2O4+ 1 252.1105 16.66
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  118.0523 1012 17
  119.059 680 11
  147.054 1016 17
  148.0622 2204 37
  149.0223 1088 18
  149.058 1332 22
  150.0265 1248 21
  177.0527 1316 22
  178.0594 1168 19
  194.055 18672 316
  195.0617 5652 95
  212.0659 59028 999
  213.0689 7268 123
  252.1147 4892 82
//