ACCESSION: MSBNK-Eawag-EQ311601
RECORD_TITLE: Pendimethalin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3116

CH$NAME: Pendimethalin
CH$NAME: (3,4-dimethyl-2,6-dinitro-phenyl)-(1-ethylpropyl)amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₉N₃O₄
CH$EXACT_MASS: 281.13756
CH$SMILES: [O-][N+](=O)c1c(c(cc([N+]([O-])=O)c1NC(CC)CC)C)C
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 40487-42-1
CH$LINK: KEGG C11019
CH$LINK: PUBCHEM CID:38479
CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35265
CH$LINK: COMPTOX DTXSID7024245

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 212.0667
MS$FOCUSED_ION: PRECURSOR_M/Z 282.1448
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-03di-0090000000-6929a303e19630f1aeec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0855 C5H11+ 1 71.0855 -0.24
  118.0525 C7H6N2+ 1 118.0525 -0.34
  148.0629 C8H8N2O+ 1 148.0631 -1.58
  149.0585 C7H7N3O+ 1 149.0584 0.92
  194.0561 C8H8N3O3+ 1 194.056 0.63
  195.0638 C8H9N3O3+ 1 195.0638 -0.32
  212.0666 C8H10N3O4+ 1 212.0666 0.08
  230.0778 C8H12N3O5+ 1 230.0771 2.97
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  71.0855 7153890.7 26
  118.0525 739016.1 2
  148.0629 300994 1
  149.0585 287074.2 1
  194.0561 7190792.5 26
  195.0638 956286.9 3
  212.0666 268874911.6 999
  230.0778 413844.4 1
//