ACCESSION: MSBNK-Eawag-EQ01136608
RECORD_TITLE: Fenobucarb; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0fb9-9000000000-4a0a8b0260f2ddef1415
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.04
  51.0229 C4H3+ 1 51.0229 -0.24
  53.0386 C4H5+ 1 53.0386 -0.13
  55.0179 C3H3O+ 1 55.0178 1.45
  58.0287 C2H4NO+ 1 58.0287 -0.25
  65.0386 C5H5+ 1 65.0386 0.21
  67.0542 C5H7+ 1 67.0542 -0.66
  77.0386 C6H5+ 1 77.0386 0.1
  91.0545 C7H7+ 1 91.0542 2.83
  94.0415 C6H6O+ 1 94.0413 1.95
  95.0492 C6H7O+ 1 95.0491 0.5
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0152 905427.4 23
  51.0229 20146632 526
  53.0386 7923487.5 207
  55.0179 1502073 39
  58.0287 4285193.5 112
  65.0386 8495652 222
  67.0542 2608158.5 68
  77.0386 38213988 999
  91.0545 3340309 87
  94.0415 1681014.1 43
  95.0492 16157087 422
//