ACCESSION: MSBNK-LCSB-LU131206
RECORD_TITLE: Aldoxycarb; LC-ESI-QFT; MS2; CE: 90; 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 1312
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5182
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5179
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Aldoxycarb
CH$NAME: [(E)-(2-methyl-2-methylsulfonylpropylidene)amino] 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$IUPAC: InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+
CH$LINK: CAS 1646-88-4
CH$LINK: CHEBI 82051
CH$LINK: KEGG C18906
CH$LINK: PUBCHEM CID:9570093
CH$LINK: INCHIKEY YRRKLBAKDXSTNC-WEVVVXLNSA-N
CH$LINK: CHEMSPIDER 7844561

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 9.939 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0747
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 638675.5625
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$SPLASH: splash10-07cu-9600000000-8cb0dc72712b1842b065
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.82
  59.0491 C3H7O+ 1 59.0491 -0.41
  61.0107 C2H5S+ 1 61.0106 0.06
  91.0574 C4H11S+ 1 91.0576 -2.59
  130.9819 C7HNS+ 1 130.9824 -3.69
  165.0702 C5H13N2O2S+ 1 165.0692 5.75
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  56.0494 3136.3 641
  59.0491 1745.9 356
  61.0107 4318.5 882
  91.0574 3600.1 736
  130.9819 4886.2 999
  165.0702 3732.3 763
//