ACCESSION: MSBNK-Eawag-EQ01121102
RECORD_TITLE: Butocarboxim Sulfoxide; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-004l-9000000000-4681f9dc68d7daf7a657
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  46.995 CH3S+ 1 46.995 0.41
  62.9901 CH3OS+ 1 62.9899 2.44
  69.0573 C4H7N+ 1 69.0573 -0.05
  70.0651 C4H8N+ 1 70.0651 0.22
  73.0107 C3H5S+ 1 73.0106 0.18
  75.0263 C3H7S+ 1 75.0263 0.06
  86.06 C4H8NO+ 1 86.06 -0.68
  87.0679 C4H9NO+ 1 87.0679 0.25
  88.0215 C3H6NS+ 1 88.0215 -0.09
  90.0372 C3H8NS+ 1 90.0372 0.07
  91.0212 C3H7OS+ 1 91.0212 -0.1
  132.0477 C5H10NOS+ 1 132.0478 -0.31
  150.0582 C5H12NO2S+ 1 150.0583 -1.02
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  46.995 826540.1 43
  62.9901 146503.9 7
  69.0573 2819424.5 149
  70.0651 564093 29
  73.0107 4419602 234
  75.0263 18851616 999
  86.06 803711 42
  87.0679 585931.7 31
  88.0215 8604604 455
  90.0372 8022616 425
  91.0212 2393680 126
  132.0477 2937375.2 155
  150.0582 641955.8 34
//