ACCESSION: MSBNK-Eawag-EQ01138103
RECORD_TITLE: Mecarbam; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00r7-1900000000-852137fc35329157702c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0289 C2H4NO+ 1 58.0287 3.13
  75.0263 C3H7S+ 1 75.0263 -0.1
  96.9507 H2O2PS+ 1 96.9508 -1.03
  110.9666 CH4O2PS+ 1 110.9664 1.6
  114.9613 H4O3PS+ 1 114.9613 -0.58
  116.0341 C4H6NO3+ 1 116.0342 -1.42
  124.9819 C2H6O2PS+ 1 124.9821 -1.15
  126.9437 CH4OPS2+ 1 126.9436 0.75
  128.9226 H2O2PS2+ 1 128.9228 -1.93
  128.9769 CH6O3PS+ 2 128.977 -0.67
  132.0112 C4H6NO2S+ 1 132.0114 -1.16
  142.9383 CH4O2PS2+ 1 142.9385 -0.96
  144.0654 C6H10NO3+ 1 144.0655 -0.9
  153.0132 C4H10O2PS+ 1 153.0134 -1.13
  156.954 C2H6O2PS2+ 1 156.9541 -0.97
  170.9333 C2H4O3PS2+ 1 170.9334 -0.63
  170.9697 C3H8O2PS2+ 1 170.9698 -0.23
  171.0237 C10H6NP+ 3 171.0232 2.8
  184.9854 C4H10O2PS2+ 1 184.9854 -0.15
  198.9649 C10H2NPS+ 2 198.964 4.67
  199.001 C5H12O2PS2+ 1 199.0011 -0.61
  226.9966 C6H12O3PS2+ 1 226.996 2.75
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.0289 783816.3 29
  75.0263 382687.2 14
  96.9507 13655624 521
  110.9666 427230.9 16
  114.9613 7986597.5 305
  116.0341 17746498 678
  124.9819 8468636 323
  126.9437 734871.1 28
  128.9226 3617602.8 138
  128.9769 663481.6 25
  132.0112 1924195.9 73
  142.9383 26145602 999
  144.0654 400374.2 15
  153.0132 6764886.5 258
  156.954 4807437.5 183
  170.9333 5852528 223
  170.9697 7830386 299
  171.0237 956854.6 36
  184.9854 3420558 130
  198.9649 2593691.5 99
  199.001 2212252 84
  226.9966 322876.8 12
//