ACCESSION: MSBNK-Eawag-EQ01121003
RECORD_TITLE: Butocarboxim; LC-ESI-QFT; MS2; CE: 45%; 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 11210

CH$NAME: Butocarboxim
CH$NAME: (3-methylsulfanylbutan-2-ylideneamino) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₄N₂O₂S
CH$EXACT_MASS: 190.0776
CH$SMILES: CC(C(=NOC(=O)NC)C)SC
CH$IUPAC: InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)
CH$LINK: CAS 34681-10-2
CH$LINK: PUBCHEM CID:36879
CH$LINK: INCHIKEY SFNPDDSJBGRXLW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33840

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-216
AC$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 4.818 min

MS$FOCUSED_ION: BASE_PEAK 213.0669
MS$FOCUSED_ION: PRECURSOR_M/Z 191.0849
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$SPLASH: splash10-004i-9000000000-cdc641ae5447cc8b54f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  46.995 CH3S+ 1 46.995 0.16
  75.0263 C3H7S+ 1 75.0263 0.26
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  46.995 23005.2 150
  75.0263 153030.8 999
//