ACCESSION: MSBNK-Eawag-EQ01121101
RECORD_TITLE: Butocarboxim Sulfoxide; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0040-9500000000-27cf818b9f72cab5f98b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0573 C4H7N+ 1 69.0573 0.17
  73.0106 C3H5S+ 1 73.0106 -0.24
  75.0263 C3H7S+ 1 75.0263 -0.15
  86.06 C4H8NO+ 1 86.06 -0.59
  88.0215 C3H6NS+ 1 88.0215 -0.26
  90.0372 C3H8NS+ 1 90.0372 -0.27
  91.0212 C3H7OS+ 1 91.0212 -0.43
  132.0477 C5H10NOS+ 1 132.0478 -0.43
  150.0584 C5H12NO2S+ 1 150.0583 0.31
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  69.0573 955423.1 47
  73.0106 4366800 216
  75.0263 10932490 543
  86.06 275702.2 13
  88.0215 12358606 614
  90.0372 6193767.5 307
  91.0212 3145646 156
  132.0477 20106666 999
  150.0584 2094020.4 104
//