ACCESSION: MSBNK-Eawag-EQ01121103
RECORD_TITLE: Butocarboxim Sulfoxide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-004i-9000000000-5e3d7300c8e08ee2ce3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  46.995 CH3S+ 1 46.995 -0.65
  49.0107 CH5S+ 1 49.0106 1.7
  56.0494 C3H6N+ 1 56.0495 -1.21
  62.9897 CH3OS+ 1 62.9899 -3.92
  68.0494 C4H6N+ 1 68.0495 -0.65
  69.0573 C4H7N+ 1 69.0573 -0.38
  70.0651 C4H8N+ 1 70.0651 -0.65
  73.0106 C3H5S+ 1 73.0106 -0.24
  75.0263 C3H7S+ 1 75.0263 -0.25
  86.0601 C4H8NO+ 1 86.06 0.12
  87.0678 C4H9NO+ 1 87.0679 -0.45
  88.0215 C3H6NS+ 1 88.0215 -0.26
  90.0372 C3H8NS+ 1 90.0372 -0.1
  91.0212 C3H7OS+ 1 91.0212 -0.1
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  46.995 1679601.1 106
  49.0107 210854.7 13
  56.0494 91600.2 5
  62.9897 161998.4 10
  68.0494 986274.5 62
  69.0573 3297753.2 209
  70.0651 522849 33
  73.0106 2085327.8 132
  75.0263 15719050 999
  86.0601 844736.8 53
  87.0678 982822.4 62
  88.0215 3794035.8 241
  90.0372 5970955.5 379
  91.0212 945499.8 60
//