ACCESSION: MSBNK-Eawag-EQ01121105
RECORD_TITLE: Butocarboxim Sulfoxide; LC-ESI-QFT; MS2; CE: 75%; 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 11211

CH$NAME: Butocarboxim Sulfoxide
CH$NAME: 2-Butanone, 3-(methylsulfinyl)-, O-[(methylamino)carbonyl]oxime
CH$NAME: (3-methylsulfinylbutan-2-ylideneamino) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₄N₂O₃S
CH$EXACT_MASS: 206.0725
CH$SMILES: CC(C(=NOC(=O)NC)C)S(=O)C
CH$IUPAC: InChI=1S/C7H14N2O3S/c1-5(6(2)13(4)11)9-12-7(10)8-3/h6H,1-4H3,(H,8,10)
CH$LINK: PUBCHEM CID:119464
CH$LINK: INCHIKEY RCTCYOQIGNPQJH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 106693

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-232
AC$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 1.992 min

MS$FOCUSED_ION: BASE_PEAK 207.0798
MS$FOCUSED_ION: PRECURSOR_M/Z 207.0798
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$SPLASH: splash10-00or-9000000000-3e8684aebe7faf24d022
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  46.995 CH3S+ 1 46.995 -0.48
  56.0494 C3H6N+ 1 56.0495 -1.41
  62.9899 CH3OS+ 1 62.9899 0.14
  68.0495 C4H6N+ 1 68.0495 -0.09
  69.0573 C4H7N+ 1 69.0573 -0.6
  70.065 C4H8N+ 1 70.0651 -1.09
  72.9979 C2H3NS+ 1 72.9981 -2.29
  73.0106 C3H5S+ 1 73.0106 -0.66
  75.0263 C3H7S+ 1 75.0263 -0.25
  86.06 C4H8NO+ 1 86.06 -0.24
  87.0678 C4H9NO+ 1 87.0679 -0.63
  88.0215 C3H6NS+ 1 88.0215 -0.35
  90.0372 C3H8NS+ 1 90.0372 -0.36
  91.0212 C3H7OS+ 1 91.0212 -0.35
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  46.995 3826802.5 373
  56.0494 186083 18
  62.9899 290336.3 28
  68.0495 2750792.2 268
  69.0573 2554569.2 249
  70.065 398675.6 38
  72.9979 176710.4 17
  73.0106 370680.4 36
  75.0263 10246549 999
  86.06 651875.6 63
  87.0678 894359.3 87
  88.0215 854262.5 83
  90.0372 2061323.1 200
  91.0212 151249.9 14
//