MassBank Record: MSBNK-Eawag-EQ303854
ACCESSION: MSBNK-Eawag-EQ303854
RECORD_TITLE: Carbaryl; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-0006-0900000000-46beb0b134dc3d2bf542
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0554 C9H7- 1 115.0553 0.58
143.0502 C10H7O- 1 143.0502 -0.48
168.0455 C11H6NO- 1 168.0455 0.19
182.0613 C12H8NO- 1 182.0611 0.67
200.0716 C12H10NO2- 1 200.0717 -0.31
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
115.0554 1159.9 2
143.0502 429055.2 999
168.0455 4403.1 10
182.0613 3761 8
200.0716 4346.5 10
//