ACCESSION: MSBNK-LCSB-LU121303
RECORD_TITLE: Mecarbam; LC-ESI-QFT; MS2; CE: 45; 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 1213
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 9382
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9379
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Mecarbam
CH$NAME: ethyl N-(2-diethoxyphosphinothioylsulfanylacetyl)-N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₂₀NO₅PS₂
CH$EXACT_MASS: 329.0521
CH$SMILES: CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC
CH$IUPAC: InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3
CH$LINK: CAS 2595-54-2
CH$LINK: CHEBI 38718
CH$LINK: KEGG C18661
CH$LINK: PUBCHEM CID:17434
CH$LINK: INCHIKEY KLGMSAOQDHLCOS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16491

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.986 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 330.0593
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7276024.125
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$SPLASH: splash10-03xu-0900000000-e84bd9ab46bfe225487b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.9614 H4O3PS+ 1 114.9613 0.83
  116.0342 C4H6NO3+ 1 116.0342 -0.22
  128.9229 H2O2PS2+ 1 128.9228 0.75
  132.0115 C4H6NO2S+ 2 132.0114 1.01
  142.9386 CH4O2PS2+ 1 142.9385 0.63
  156.9542 C2H6O2PS2+ 2 156.9541 0.64
  170.9701 C3H8O2PS2+ 2 170.9698 1.89
  171.0243 C4H12O3PS+ 4 171.0239 2.3
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  114.9614 21008.4 999
  116.0342 11234.7 534
  128.9229 3463.5 164
  132.0115 3753.5 178
  142.9386 19169.7 911
  156.9542 3537.6 168
  170.9701 3267.5 155
  171.0243 2571.5 122
//