ACCESSION: MSBNK-LCSB-LU131204
RECORD_TITLE: Aldoxycarb; LC-ESI-QFT; MS2; CE: 60; 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 5200
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5198
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 1225268
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$SPLASH: splash10-03di-9300000000-b35ca97cb21e716258ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.67
  59.0493 C3H7O+ 1 59.0491 1.98
  61.0107 C2H5S+ 1 61.0106 1.49
  62.9899 CH3OS+ 1 62.9899 -0.17
  79.0213 C2H7OS+ 1 79.0212 1.57
  79.0544 C6H7+ 1 79.0542 2.03
  86.0601 C4H8NO+ 1 86.06 1.03
  91.0577 C4H11S+ 1 91.0576 0.77
  130.9821 C7HNS+ 1 130.9824 -2.18
  146.9945 C7HNO3+ 1 146.9951 -4.16
  167.0858 C5H15N2O2S+ 1 167.0849 5.26
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0495 2773.2 285
  59.0493 2813.9 289
  61.0107 9717.4 999
  62.9899 2646.5 272
  79.0213 1818.1 186
  79.0544 1622.4 166
  86.0601 2935.3 301
  91.0577 3689.7 379
  130.9821 5536.2 569
  146.9945 3824.7 393
  167.0858 2418.1 248
//