ACCESSION: MSBNK-Eawag-EQ01121106
RECORD_TITLE: Butocarboxim Sulfoxide; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00os-9000000000-fab0c42eb11ad06b182d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  46.995 CH3S+ 1 46.995 -0.65
  55.0541 C4H7+ 1 55.0542 -3.02
  58.995 C2H3S+ 1 58.995 0.09
  60.003 C2H4S+ 1 60.0028 2.4
  62.9899 CH3OS+ 1 62.9899 -0.23
  68.0494 C4H6N+ 1 68.0495 -0.43
  69.0572 C4H7N+ 1 69.0573 -0.82
  70.0652 C4H8N+ 1 70.0651 1.52
  72.0445 C3H6NO+ 1 72.0444 1.16
  72.9982 C2H3NS+ 1 72.9981 1.16
  73.0108 C3H5S+ 1 73.0106 2.58
  75.0263 C3H7S+ 1 75.0263 -0.25
  86.06 C4H8NO+ 1 86.06 -1.03
  87.068 C4H9NO+ 1 87.0679 1.04
  88.0215 C3H6NS+ 1 88.0215 -0.78
  90.0372 C3H8NS+ 1 90.0372 -0.19
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  46.995 3641367 644
  55.0541 61949.2 10
  58.995 200688.6 35
  60.003 200437.6 35
  62.9899 284928.4 50
  68.0494 2701647.5 477
  69.0572 1290920.5 228
  70.0652 233126.4 41
  72.0445 141121.6 24
  72.9982 162064 28
  73.0108 133264.7 23
  75.0263 5646407 999
  86.06 483429.4 85
  87.068 498008.1 88
  88.0215 258640.2 45
  90.0372 642726.4 113
//