ACCESSION: MSBNK-Eawag-EQ01138106
RECORD_TITLE: Mecarbam; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0002-9400000000-40970fdd6c5d654a0481
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -0.61
  64.9786 H2O2P+ 1 64.9787 -1.21
  74.9898 C2H3OS+ 1 74.9899 -1.2
  78.9402 OPS+ 1 78.9402 0.15
  96.9507 H2O2PS+ 1 96.9508 -0.87
  110.9661 CH4O2PS+ 1 110.9664 -2.39
  114.9612 H4O3PS+ 1 114.9613 -0.71
  116.0342 C4H6NO3+ 1 116.0342 -0.56
  128.9227 H2O2PS2+ 1 128.9228 -0.99
  128.977 CH6O3PS+ 1 128.977 0.04
  142.9383 CH4O2PS2+ 1 142.9385 -1.28
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.0287 15417262 292
  64.9786 4485987.5 84
  74.9898 635641.5 12
  78.9402 2441661.5 46
  96.9507 52740504 999
  110.9661 1999984.5 37
  114.9612 17853098 338
  116.0342 5439940 103
  128.9227 6771058.5 128
  128.977 617424.6 11
  142.9383 4553056 86
//