ACCESSION: MSBNK-Eawag-EQ01136607
RECORD_TITLE: Fenobucarb; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-002b-9000000000-cf92b671151cad7f3d66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.89
  53.0386 C4H5+ 1 53.0386 0.08
  55.0179 C3H3O+ 1 55.0178 0.96
  57.0699 C4H9+ 1 57.0699 -0.12
  58.0289 C2H4NO+ 1 58.0287 2.45
  65.0386 C5H5+ 1 65.0386 -0.14
  67.0542 C5H7+ 1 67.0542 0.25
  77.0386 C6H5+ 1 77.0386 -0.19
  91.0541 C7H7+ 1 91.0542 -1.1
  94.0417 C6H6O+ 1 94.0413 4.14
  95.0491 C6H7O+ 1 95.0491 -0.07
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  51.0228 5000029 102
  53.0386 8985162 183
  55.0179 1242451.4 25
  57.0699 4098221.8 83
  58.0289 4495986.5 91
  65.0386 3656069.8 74
  67.0542 3772605 77
  77.0386 42605440 869
  91.0541 3406999.8 69
  94.0417 1359028.1 27
  95.0491 48933316 999
//