MassBank Record: SM839705



 Propachlor; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM839705
RECORD_TITLE: Propachlor; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8397

CH$NAME: Propachlor CH$NAME: 2-chloro-N-phenyl-N-propan-2-ylacetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H14ClNO CH$EXACT_MASS: 211.07639 CH$SMILES: CC(C)N(C(=O)CCl)c1ccccc1 CH$IUPAC: InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 CH$LINK: CAS 1918-16-7 CH$LINK: CHEBI 19503 CH$LINK: KEGG C18759 CH$LINK: PUBCHEM CID:4931 CH$LINK: INCHIKEY MFOUDYKPLGXPGO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4762
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.144 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 207.1489 MS$FOCUSED_ION: PRECURSOR_M/Z 212.0837 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-1920000000-838347b3bccdbaaf9915 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 76.9789 C2H2ClO+ 1 76.9789 0.12 77.0384 C6H5+ 1 77.0386 -2.25 79.0542 C6H7+ 1 79.0542 0.14 91.0542 C7H7+ 1 91.0542 0 93.0573 C6H7N+ 1 93.0573 0.16 94.0651 C6H8N+ 1 94.0651 -0.02 95.0491 C6H7O+ 1 95.0491 0.04 105.0447 C6H5N2+ 1 105.0447 -0.05 106.0651 C7H8N+ 1 106.0651 0 134.06 C8H8NO+ 1 134.06 -0.05 134.0965 C9H12N+ 1 134.0964 0.57 152.0262 C8H7ClN+ 2 152.0262 0.07 170.0367 C8H9ClNO+ 1 170.0367 -0.14 194.0727 C11H13ClN+ 1 194.0731 -1.93 212.0837 C11H15ClNO+ 1 212.0837 -0.05 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 76.9789 4930094.5 11 77.0384 1673765.2 3 79.0542 2163190 5 91.0542 3495304 8 93.0573 605078.1 1 94.0651 58331860 138 95.0491 14783941 35 105.0447 485173.8 1 106.0651 47848244 113 134.06 6405981 15 134.0965 1996098.2 4 152.0262 25168072 59 170.0367 421065824 999 194.0727 1191452.5 2 212.0837 150980192 358 //