MassBank Record: UF405903



 Pendimethalin; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF405903
RECORD_TITLE: Pendimethalin; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4059

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$EXACT_MASS: 281.1376 CH$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$LINK: CHEBI 7958 CH$LINK: KEGG C11019 CH$LINK: PUBCHEM CID:38479 CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 35265
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 27.954 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 282.1445 MS$FOCUSED_ION: PRECURSOR_M/Z 282.1448 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-00z0000000-a0e1f832723c76441a38 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 188.1076 C12H14NO+ 1 188.107 3.09 194.056 C8H8N3O3+ 1 194.056 0.04 212.0665 C8H10N3O4+ 1 212.0666 -0.16 266.02 C13H4N3O4+ 1 266.0196 1.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 188.1076 2494.7 1 194.056 5570.9 3 212.0665 1759603.8 999 266.02 4153.7 2 //