ACCESSION: MSBNK-LCSB-LU078901
RECORD_TITLE: Butoxycarboxim; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 789
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5080
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5078
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Butoxycarboxim
CH$NAME: [(E)-3-methylsulfonylbutan-2-ylideneamino] N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₄N₂O₄S
CH$EXACT_MASS: 222.0674
CH$SMILES: CNC(=O)O\N=C(/C)C(C)S(C)(=O)=O
CH$IUPAC: InChI=1S/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5+
CH$LINK: CAS 34681-23-7
CH$LINK: CHEBI 38470
CH$LINK: KEGG C18646
CH$LINK: PUBCHEM CID:9571009
CH$LINK: INCHIKEY CTJBHIROCMPUKL-WEVVVXLNSA-N
CH$LINK: CHEMSPIDER 7845475

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.653 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0747
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2016279.375
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 2.99.2

PK$SPLASH: splash10-006t-2930000000-3fbe6bc163385da178e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0107 C2H5S+ 1 61.0106 0.9
  106.0322 C3H8NOS+ 1 106.0321 0.77
  130.9818 C7HNS+ 1 130.9824 -4.76
  146.9944 C7HNO3+ 1 146.9951 -4.6
  195.0806 C6H15N2O3S+ 1 195.0798 4.22
  223.0756 C7H15N2O4S+ 1 223.0747 3.96
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  61.0107 2698.5 618
  106.0322 2606.8 597
  130.9818 1682.5 385
  146.9944 3361.4 770
  195.0806 3002.1 687
  223.0756 4360.6 999
//