ACCESSION: MSBNK-Eawag-EQ01138105
RECORD_TITLE: Mecarbam; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11381

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$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-358
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.793 min

MS$FOCUSED_ION: BASE_PEAK 243.0634
MS$FOCUSED_ION: PRECURSOR_M/Z 330.0593
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-0002-9800000000-b613cc1937fad208643e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -1.01
  64.9787 H2O2P+ 1 64.9787 -0.04
  74.9899 C2H3OS+ 1 74.9899 -0.49
  75.026 C3H7S+ 1 75.0263 -4.37
  78.9401 OPS+ 1 78.9402 -0.91
  96.9507 H2O2PS+ 1 96.9508 -1.03
  110.9666 CH4O2PS+ 1 110.9664 1.6
  114.9612 H4O3PS+ 1 114.9613 -0.84
  116.0341 C4H6NO3+ 1 116.0342 -1.16
  124.9821 C2H6O2PS+ 1 124.9821 0.07
  126.9436 CH4OPS2+ 1 126.9436 0.03
  128.9227 H2O2PS2+ 1 128.9228 -1.1
  128.9771 CH6O3PS+ 1 128.977 1.22
  142.9384 CH4O2PS2+ 1 142.9385 -0.74
  156.9542 C2H6O2PS2+ 1 156.9541 0.29
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  58.0287 9716475 227
  64.9787 1920374.5 45
  74.9899 886920.4 20
  75.026 336478.6 7
  78.9401 469140 11
  96.9507 42601684 999
  110.9666 1955606.5 45
  114.9612 15246751 357
  116.0341 10436957 244
  124.9821 2160749 50
  126.9436 432165.8 10
  128.9227 9681249 227
  128.9771 699800.4 16
  142.9384 11990901 281
  156.9542 391814.3 9
//