ACCESSION: MSBNK-Eawag-EQ01138102
RECORD_TITLE: Mecarbam; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-006t-0910000000-91eebb0f8cb0378c0552
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0264 C3H7S+ 1 75.0263 0.92
  96.9507 H2O2PS+ 1 96.9508 -0.32
  114.9614 H4O3PS+ 1 114.9613 0.42
  116.0341 C4H6NO3+ 1 116.0342 -0.96
  124.9821 C2H6O2PS+ 1 124.9821 0.07
  128.9235 H2O2PS2+ 1 128.9228 4.93
  128.9769 CH6O3PS+ 2 128.977 -0.56
  132.0113 C4H6NO2S+ 1 132.0114 -0.7
  142.9384 CH4O2PS2+ 1 142.9385 -0.85
  144.0654 C6H10NO3+ 1 144.0655 -1.11
  153.0133 C4H10O2PS+ 1 153.0134 -0.73
  154.9749 C3H8OPS2+ 1 154.9749 0.12
  156.954 C2H6O2PS2+ 1 156.9541 -0.97
  160.0426 C6H10NO2S+ 2 160.0427 -0.28
  170.9332 C2H4O3PS2+ 1 170.9334 -1.07
  170.9697 C3H8O2PS2+ 1 170.9698 -0.77
  184.9854 C4H10O2PS2+ 1 184.9854 0.01
  198.9647 C10H2NPS+ 2 198.964 3.59
  199.0011 C5H12O2PS2+ 1 199.0011 0.15
  226.9959 C6H12O3PS2+ 1 226.996 -0.55
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  75.0264 514886.5 26
  96.9507 3233352 168
  114.9614 2818512.5 146
  116.0341 16092869 837
  124.9821 5003114.5 260
  128.9235 343809.2 17
  128.9769 323551.9 16
  132.0113 2690729.2 139
  142.9384 10136920 527
  144.0654 4501409.5 234
  153.0133 11731302 610
  154.9749 914944.4 47
  156.954 1395463 72
  160.0426 1152647.5 59
  170.9332 7423498.5 386
  170.9697 18537942 964
  184.9854 9289039 483
  198.9647 17817568 926
  199.0011 19202416 999
  226.9959 17227264 896
//