ACCESSION: MSBNK-Eawag-EQ303806
RECORD_TITLE: Carbaryl; LC-ESI-QFT; MS2; CE: 90; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 7.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 145.0649
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0863
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$SPLASH: splash10-05mk-0900000000-c4fe280b34217096ffbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -0.18
  65.0385 C5H5+ 1 65.0386 -0.56
  91.0542 C7H7+ 1 91.0542 -0.84
  95.0491 C6H7O+ 1 95.0491 -0.43
  103.0542 C8H7+ 1 103.0542 -0.36
  115.0541 C9H7+ 1 115.0542 -0.93
  116.0619 C9H8+ 1 116.0621 -1.22
  117.0697 C9H9+ 1 117.0699 -1.08
  126.0464 C10H6+ 1 126.0464 -0.41
  127.0541 C10H7+ 1 127.0542 -1.08
  128.0619 C10H8+ 1 128.0621 -0.95
  131.0489 C9H7O+ 1 131.0491 -2.07
  144.057 C10H8O+ 1 144.057 0.16
  145.0648 C10H9O+ 1 145.0648 -0.28
  155.0602 C10H7N2+ 1 155.0604 -0.87
  156.0568 C11H8O+ 1 156.057 -1
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  58.0287 1330937.7 30
  65.0385 96986.5 2
  91.0542 6400146 145
  95.0491 815743.6 18
  103.0542 1701408.4 38
  115.0541 14506224.5 330
  116.0619 800893.7 18
  117.0697 26810950.3 610
  126.0464 517953.2 11
  127.0541 6178766.6 140
  128.0619 182819.2 4
  131.0489 51629.8 1
  144.057 711810.7 16
  145.0648 43894341.8 999
  155.0602 22928677.6 521
  156.0568 173384.1 3
//