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MassBank Record: MSBNK-Eawag-EQ303855

Carbaryl; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ303855
RECORD_TITLE: Carbaryl; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3038

CH$NAME: Carbaryl
CH$NAME: Carbaril
CH$NAME: N-methylcarbamic acid 1-naphthalenyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H11NO2
CH$EXACT_MASS: 201.07898
CH$SMILES: c12c(OC(NC)=O)cccc1cccc2
CH$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$LINK: KEGG D07613
CH$LINK: PUBCHEM CID:6129
CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5899
CH$LINK: COMPTOX DTXSID9020247

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 218.0311
MS$FOCUSED_ION: PRECURSOR_M/Z 200.0717
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-0006-0900000000-fb732e2875b9e9397e1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0553 C9H7- 1 115.0553 -0.12
  143.0502 C10H7O- 1 143.0502 -0.48
  145.0291 C9H5O2- 1 145.0295 -2.57
  168.0455 C11H6NO- 1 168.0455 0.25
  182.0613 C12H8NO- 1 182.0611 0.67
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  115.0553 7139.6 16
  143.0502 423395 999
  145.0291 850.7 2
  168.0455 10715.2 25
  182.0613 2067.1 4
//

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