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MassBank Record: MSBNK-Athens_Univ-AU262402

Carbaryl; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU262402
RECORD_TITLE: Carbaryl; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2624

CH$NAME: Carbaryl
CH$NAME: naphthalen-1-yl N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H11NO2
CH$EXACT_MASS: 201.0789786
CH$SMILES: CNC(=O)OC1=C2C=CC=CC2=CC=C1
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 C07491
CH$LINK: PUBCHEM CID:6129
CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5899
CH$LINK: COMPTOX DTXSID9020247

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.456 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 202.0856
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0863
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-0900000000-091e8aaa4333a1bf45bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 1 115.0542 -4.67
  117.0692 C9H9+ 1 117.0699 -6.06
  118.0723 C8[13]CH9+ 1 118.0738 -12.8
  127.0532 C10H7+ 1 127.0542 -7.9
  145.0639 C10H9O+ 1 145.0648 -6.31
  146.0671 C9[13]CH9O+ 1 146.0687 -11.24
  147.0703 C8[13]C2H9O+ 1 147.072 -11.56
  202.0843 C12H12NO2+ 1 202.0863 -9.52
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  115.0537 13164 19
  117.0692 31308 45
  118.0723 4632 6
  127.0532 21976 31
  145.0639 690928 999
  146.0671 60204 87
  147.0703 3528 5
  202.0843 11748 16
//

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