ACCESSION: MSBNK-Eawag-EQ01136609
RECORD_TITLE: Fenobucarb; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0udi-9000000000-9fe60ec9cefb33df5c2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.04
  51.0229 C4H3+ 1 51.0229 0.13
  53.0386 C4H5+ 1 53.0386 0.8
  55.018 C3H3O+ 1 55.0178 2.35
  58.0288 C2H4NO+ 1 58.0287 1.33
  65.0386 C5H5+ 1 65.0386 -0.14
  67.0545 C5H7+ 1 67.0542 4.35
  77.0386 C6H5+ 1 77.0386 0.8
  91.0545 C7H7+ 1 91.0542 3.09
  94.0414 C6H6O+ 1 94.0413 0.41
  95.0492 C6H7O+ 1 95.0491 0.42
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0152 1715059.1 75
  51.0229 22632892 999
  53.0386 3663427.8 161
  55.018 1499549.4 66
  58.0288 1649695.1 72
  65.0386 9128336 402
  67.0545 699511.3 30
  77.0386 12470858 550
  91.0545 1683415.1 74
  94.0414 492706.4 21
  95.0492 4720027.5 208
//