MassBank Record: UF402401



 Bendiocarb; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF402401
RECORD_TITLE: Bendiocarb; LC-ESI-ITFT; MS2; CE: 55; 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
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4024

CH$NAME: Bendiocarb CH$NAME: (2,2-Dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H13NO4 CH$EXACT_MASS: 223.0845 CH$SMILES: CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2 CH$IUPAC: InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) CH$LINK: CAS 23370-76-5 CH$LINK: CHEBI 34556 CH$LINK: KEGG C14433 CH$LINK: PUBCHEM CID:2314 CH$LINK: INCHIKEY XEGGRYVFLWGFHI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2224
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 55 (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$CHROMATOGRAPHY: RETENTION_TIME 21.559 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1327 MS$FOCUSED_ION: PRECURSOR_M/Z 224.0917 MS$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: splash10-0a4i-2900000000-d1bc81970f7b5189c0ef PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.0334 C5H5O+ 1 81.0335 -1.06 109.0283 C6H5O2+ 1 109.0284 -0.7 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 81.0334 6358.9 253 109.0283 25093.5 999 //