ACCESSION: MSBNK-Eawag-EQ01138101
RECORD_TITLE: Mecarbam; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-004i-0290000000-c8e2c6fe41aa501b9012
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.034 C4H6NO3+ 1 116.0342 -1.49
  132.0111 C4H6NO2S+ 1 132.0114 -1.97
  142.9389 CH4O2PS2+ 1 142.9385 3.1
  144.0653 C6H10NO3+ 1 144.0655 -1.32
  153.0128 C4H10O2PS+ 2 153.0134 -3.52
  160.0426 C6H10NO2S+ 2 160.0427 -0.66
  170.9692 C3H8O2PS2+ 1 170.9698 -3.17
  198.965 C10H2NPS+ 2 198.964 4.82
  199.0007 C5H12O2PS2+ 1 199.0011 -2.15
  226.9957 C6H12O3PS2+ 1 226.996 -1.35
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  116.034 2808062 28
  132.0111 632965.2 6
  142.9389 423755.7 4
  144.0653 10412710 105
  153.0128 1663512.8 16
  160.0426 1848130.2 18
  170.9692 1225339 12
  198.965 6091426.5 61
  199.0007 7634277.5 77
  226.9957 98286856 999
//