ACCESSION: MSBNK-Eawag-EQ01138107
RECORD_TITLE: Mecarbam; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-01ot-9100000000-c0ca1364812bcbc5e8d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -0.55
  59.049 C3H7O+ 1 59.0491 -2.11
  64.9786 H2O2P+ 1 64.9787 -0.74
  78.9402 OPS+ 1 78.9402 -0.14
  96.9507 H2O2PS+ 1 96.9508 -0.8
  114.9612 H4O3PS+ 1 114.9613 -0.78
  116.0343 C4H6NO3+ 1 116.0342 0.29
  128.9227 H2O2PS2+ 1 128.9228 -0.99
  128.9769 CH6O3PS+ 2 128.977 -0.56
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  58.0287 13669695 416
  59.049 442782.6 13
  64.9786 14298019 435
  78.9402 7673885.5 233
  96.9507 32810386 999
  114.9612 11110528 338
  116.0343 611911.8 18
  128.9227 1239756.9 37
  128.9769 320162.8 9
//