ACCESSION: MSBNK-Athens_Univ-AU262406
RECORD_TITLE: Carbaryl; LC-ESI-QTOF; MS2; CE: Ramp 18.1-27.1 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.1-27.1 eV
AC$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 7.068 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$FOCUSED_ION: BASE_PEAK 253.1661
MS$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$SPLASH: splash10-0udi-3390000000-e3319bb06e0ddfbe143e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0534 C5H7+ 1 67.0542 -12.2
  68.0241 C4H4O+ 1 68.0257 -23.52
  79.0053 C4HNO+ 1 79.0053 1.04
  81.0694 C6H9+ 1 81.0699 -6.49
  90.0105 C6H2O+ 1 90.01 5.83
  95.0861 C7H11+ 1 95.0855 6.28
  96.0563 C6H8O+ 1 96.057 -6.83
  97.059 C5[13]CH8O+ 1 97.0609 -18.76
  124.0868 C8H12O+ 1 124.0883 -11.9
  125.0895 C7[13]CH12O+ 1 125.0922 -21
  146.0224 C8H4NO2+ 1 146.0237 -8.31
  174.0534 C10H8NO2+ 1 174.055 -8.83
  175.0555 C9[13]CH8NO2+ 1 175.0589 -19.01
  202.085 C12H12NO2+ 1 202.0863 -6.2
  203.0879 C11[13]CH12NO2+ 1 203.0902 -11.22
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  67.0534 2340 6
  68.0241 53308 156
  79.0053 6200 18
  81.0694 3220 9
  90.0105 5028 14
  95.0861 2640 7
  96.0563 66488 194
  97.059 2860 8
  124.0868 90744 265
  125.0895 4788 14
  146.0224 4860 14
  174.0534 45936 134
  175.0555 1924 5
  202.085 340828 999
  203.0879 26480 77
//