ACCESSION: MSBNK-Athens_Univ-AU262405
RECORD_TITLE: Carbaryl; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.464 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$FOCUSED_ION: BASE_PEAK 202.0858
MS$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$SPLASH: splash10-00or-0900000000-ee495c6642d3995b533c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 1 115.0542 -5.77
  117.0692 C9H9+ 1 117.0699 -5.5
  118.0734 C8[13]CH9+ 1 118.0738 -2.8
  125.0381 C10H5+ 1 125.0386 -4
  126.0454 C10H6+ 1 126.0464 -7.73
  127.0532 C10H7+ 1 127.0542 -8.44
  128.0577 C9[13]CH7+ 1 128.0581 -3.57
  131.0466 C9H7O+ 1 131.0491 -19.64
  143.049 C10H7O+ 1 143.0491 -0.68
  144.0556 C10H8O+ 1 144.057 -9.73
  145.0637 C10H9O+ 1 145.0648 -7.63
  146.0666 C9[13]CH9O+ 1 146.0687 -14.41
  157.0671 C11H9O+ 1 157.0648 14.6
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  115.0536 32872 731
  117.0692 5632 125
  118.0734 780 17
  125.0381 1512 33
  126.0454 22548 501
  127.0532 44900 999
  128.0577 6372 141
  131.0466 364 8
  143.049 304 6
  144.0556 5708 126
  145.0637 31180 693
  146.0666 3272 72
  157.0671 568 12
//