ACCESSION: MSBNK-Eawag-EQ01136602
RECORD_TITLE: Fenobucarb; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11366

CH$NAME: Fenobucarb
CH$NAME: (2-butan-2-ylphenyl) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₇NO₂
CH$EXACT_MASS: 207.1259
CH$SMILES: CCC(C)C1=CC=CC=C1OC(=O)NC
CH$IUPAC: InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)
CH$LINK: CAS 3766-81-2
CH$LINK: CHEBI 34304
CH$LINK: KEGG C14425
CH$LINK: PUBCHEM CID:19588
CH$LINK: INCHIKEY DIRFUJHNVNOBMY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18452

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233
AC$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 8.220 min

MS$FOCUSED_ION: BASE_PEAK 208.1331
MS$FOCUSED_ION: PRECURSOR_M/Z 208.1332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-0002-9100000000-8848e8f20f31b7c14fba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.14
  95.0491 C6H7O+ 1 95.0491 -0.07
  151.1117 C10H15O+ 1 151.1117 0
  152.0706 C8H10NO2+ 1 152.0706 -0.02
  208.1334 C12H18NO2+ 1 208.1332 1.14
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  57.0699 23524658 115
  95.0491 204109264 999
  151.1117 8983413 43
  152.0706 31960188 156
  208.1334 2063295.2 10
//