MassBank Record: SM847601



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

ACCESSION: SM847601
RECORD_TITLE: Bendiocarb; 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 8476

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$EXACT_MASS: 223.08446 CH$SMILES: CNC(=O)Oc1cccc2OC(C)(C)Oc12 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: 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$CHROMATOGRAPHY: RETENTION_TIME 9.032 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 253.1656 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0aor-1900000000-a9609f640fae38178ab7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0388 C4H5+ 1 53.0386 4.48 59.0493 C3H7O+ 1 59.0491 2.51 81.0335 C5H5O+ 1 81.0335 0.1 109.0284 C6H5O2+ 1 109.0284 -0.14 110.0346 C4H4N3O+ 1 110.0349 -2.42 121.0647 C8H9O+ 1 121.0648 -0.52 127.039 C6H7O3+ 1 127.039 0.03 141.0543 C7H9O3+ 1 141.0546 -2.56 149.0598 C9H9O2+ 1 149.0597 0.85 167.0703 C9H11O3+ 1 167.0703 -0.06 224.0917 C11H14NO4+ 1 224.0917 -0.02 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 53.0388 281625.4 1 59.0493 20768892 139 81.0335 18563040 124 109.0284 149251824 999 110.0346 184762.9 1 121.0647 416731.4 2 127.039 3837627.8 25 141.0543 406298.3 2 149.0598 360295.6 2 167.0703 87172728 583 224.0917 523653 3 //