MassBank Record: SM848601



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

ACCESSION: SM848601
RECORD_TITLE: Carbaryl; 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 8486

CH$NAME: Carbaryl CH$NAME: naphthalen-1-yl N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H11NO2 CH$EXACT_MASS: 201.07898 CH$SMILES: CNC(=O)Oc1cccc2ccccc12 CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CH$LINK: CAS 63-25-2 CH$LINK: CHEBI 3390 CH$LINK: KEGG C07491 CH$LINK: PUBCHEM CID:6129 CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5899
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.468 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 145.0646 MS$FOCUSED_ION: PRECURSOR_M/Z 202.0863 MS$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: splash10-0002-0900000000-3047805a5b2313453e01 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0289 C2H4NO+ 1 58.0287 2.78 91.0541 C7H7+ 1 91.0542 -1.01 103.0542 C8H7+ 1 103.0542 -0.17 115.0541 C9H7+ 1 115.0542 -0.86 117.0699 C9H9+ 1 117.0699 -0.18 127.0541 C10H7+ 1 127.0542 -0.91 144.0569 C10H8O+ 1 144.057 -0.68 145.0647 C10H9O+ 1 145.0648 -0.41 155.0603 C10H7N2+ 1 155.0604 -0.48 202.0855 C12H12NO2+ 1 202.0863 -3.52 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 58.0289 356864.9 4 91.0541 172632.2 1 103.0542 705384.4 7 115.0541 490128.2 5 117.0699 7849335.5 88 127.0541 842708.4 9 144.0569 137069.5 1 145.0647 88612448 999 155.0603 4297583.5 48 202.0855 212288.9 2 //