ACCESSION: MSBNK-Athens_Univ-AU262403
RECORD_TITLE: Carbaryl; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 7.455 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$FOCUSED_ION: BASE_PEAK 202.0855
MS$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$SPLASH: splash10-0002-0900000000-df40f1c33a3861b3f461
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0538 C9H7+ 1 115.0542 -3.45
  116.0581 C8[13]CH7+ 1 116.0581 -0.2
  117.0693 C9H9+ 1 117.0699 -4.53
  118.0725 C8[13]CH9+ 1 118.0738 -11.2
  126.0453 C10H6+ 1 126.0464 -8.96
  127.0534 C10H7+ 1 127.0542 -6.8
  128.0573 C9[13]CH7+ 1 128.0581 -6.74
  144.0559 C10H8O+ 1 144.057 -7.58
  145.064 C10H9O+ 1 145.0648 -5.15
  146.0672 C9[13]CH9O+ 1 146.0687 -10.05
  147.0695 C8[13]C2H9O+ 1 147.072 -17
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  115.0538 32852 102
  116.0581 4812 14
  117.0693 52480 163
  118.0725 6576 20
  126.0453 8064 25
  127.0534 56380 175
  128.0573 7332 22
  144.0559 5352 16
  145.064 321144 999
  146.0672 32596 101
  147.0695 2216 6
//