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MassBank Record: MSBNK-LCSB-LU070255

Acephate; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU070255
RECORD_TITLE: Acephate; LC-ESI-QFT; MS2; CE: 75; 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 702
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1493
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1491
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Acephate
CH$NAME: N-[methoxy(methylsulfanyl)phosphoryl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C4H10NO3PS
CH$EXACT_MASS: 183.0119
CH$SMILES: COP(=O)(NC(C)=O)SC
CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)
CH$LINK: CAS 30560-19-1
CH$LINK: CHEBI 34520
CH$LINK: KEGG C14426
CH$LINK: PUBCHEM CID:1982
CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1905

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 5.731 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 198.9364
MS$FOCUSED_ION: PRECURSOR_M/Z 182.0046
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 472651.2121582
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$SPLASH: splash10-056r-9000000000-5d481d53939db5ab38d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0298 C2H4NO- 1 58.0298 -0.54
  62.9642 O2P- 1 62.9641 0.38
  78.9591 O3P- 1 78.9591 0.21
  94.9904 CH4O3P- 1 94.9904 0.15
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  58.0298 40326.7 676
  62.9642 16525.2 277
  78.9591 59539.2 999
  94.9904 4556.9 76
//

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