ACCESSION: MSBNK-Eawag-EQ01138104
RECORD_TITLE: Mecarbam; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00ke-4900000000-bb65a83365415fa241be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -0.61
  64.9787 H2O2P+ 1 64.9787 0.55
  74.9898 C2H3OS+ 1 74.9899 -1.61
  75.026 C3H7S+ 1 75.0263 -3.55
  96.9507 H2O2PS+ 1 96.9508 -0.72
  110.9661 CH4O2PS+ 1 110.9664 -2.59
  114.9612 H4O3PS+ 1 114.9613 -0.84
  116.0341 C4H6NO3+ 1 116.0342 -0.83
  124.982 C2H6O2PS+ 1 124.9821 -0.79
  126.9437 CH4OPS2+ 1 126.9436 1.23
  128.9228 H2O2PS2+ 1 128.9228 -0.16
  128.9771 CH6O3PS+ 1 128.977 0.63
  132.0112 C4H6NO2S+ 1 132.0114 -1.28
  142.9384 CH4O2PS2+ 1 142.9385 -0.64
  153.0133 C4H10O2PS+ 1 153.0134 -0.53
  156.9541 C2H6O2PS2+ 1 156.9541 -0.39
  170.9328 C2H4O3PS2+ 1 170.9334 -3.21
  170.9695 C3H8O2PS2+ 1 170.9698 -1.75
  184.9856 C4H10O2PS2+ 1 184.9854 1
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  58.0287 5159290 124
  64.9787 382281.4 9
  74.9898 700307.9 16
  75.026 575221.9 13
  96.9507 41545280 999
  110.9661 1180567.4 28
  114.9612 17422218 418
  116.0341 21291674 511
  124.982 8532769 205
  126.9437 579260.4 13
  128.9228 11170525 268
  128.9771 796952.6 19
  132.0112 1208414.2 29
  142.9384 32336602 777
  153.0133 1629454.6 39
  156.9541 3624163.5 87
  170.9328 2371199 57
  170.9695 1815836.2 43
  184.9856 288952.9 6
//