ACCESSION: MSBNK-Eawag-EQ01121104
RECORD_TITLE: Butocarboxim Sulfoxide; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-004i-9000000000-a1d9f60e27c2f68ade9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  46.995 CH3S+ 1 46.995 -0.4
  49.0107 CH5S+ 1 49.0106 0.06
  56.0495 C3H6N+ 1 56.0495 0.22
  62.99 CH3OS+ 1 62.9899 1.04
  68.0495 C4H6N+ 1 68.0495 0.02
  69.0573 C4H7N+ 1 69.0573 -0.38
  70.0651 C4H8N+ 1 70.0651 0
  72.9982 C2H3NS+ 1 72.9981 1.57
  73.0106 C3H5S+ 1 73.0106 -0.03
  75.0263 C3H7S+ 1 75.0263 -0.15
  86.0601 C4H8NO+ 1 86.06 0.83
  87.0678 C4H9NO+ 1 87.0679 -0.72
  88.0216 C3H6NS+ 1 88.0215 0.17
  90.0372 C3H8NS+ 1 90.0372 -0.1
  91.0213 C3H7OS+ 1 91.0212 1.16
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  46.995 2279686.5 200
  49.0107 231247.2 20
  56.0495 149574.6 13
  62.99 193748.1 17
  68.0495 1460316.6 128
  69.0573 2508613.8 220
  70.0651 387985.9 34
  72.9982 148115.5 12
  73.0106 810119.4 71
  75.0263 11384116 999
  86.0601 606549.8 53
  87.0678 994485.1 87
  88.0216 1808681.6 158
  90.0372 3188021.2 279
  91.0213 348576.5 30
//