ACCESSION: MSBNK-Eawag-EQ01129908
RECORD_TITLE: Propetamphos; LC-ESI-QFT; MS2; CE: 150%; 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 11299

CH$NAME: Propetamphos
CH$NAME: 1-Methylethyl 3-[[(ethylamino)methoxyphosphinothioyl]oxy]-2-butenoate
CH$NAME: propan-2-yl 3-[ethylamino(methoxy)phosphinothioyl]oxybut-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₂₀NO₄PS
CH$EXACT_MASS: 281.0851
CH$SMILES: CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C
CH$IUPAC: InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)
CH$LINK: CAS 31218-83-4
CH$LINK: PUBCHEM CID:35754
CH$LINK: INCHIKEY BZNDWPRGXNILMS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 32890

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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-309
AC$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 9.418 min

MS$FOCUSED_ION: BASE_PEAK 341.072
MS$FOCUSED_ION: PRECURSOR_M/Z 282.0923
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$SPLASH: splash10-03di-9000000000-1a243dcbaf69c5827000
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9453 PS+ 1 62.9453 0.06
  63.0137 CH5NS+ 1 63.0137 -1.11
  63.9947 H3NOP+ 1 63.9947 0.82
  64.9788 H2O2P+ 1 64.9787 1.15
  67.0182 H6NOP+ 1 67.0182 0.37
  78.0105 CH5NOP+ 1 78.0103 1.9
  78.9405 OPS+ 1 78.9402 3.51
  91.9717 CH3NPS+ 2 91.9718 -1.17
  94.0055 CH5NO2P+ 1 94.0052 2.57
  95.9669 H3NOPS+ 2 95.9667 1.34
  109.9828 CH5NOPS+ 1 109.9824 3.52
  112.0162 CH7NO3P+ 1 112.0158 3.9
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  62.9453 76450.2 33
  63.0137 76354.9 33
  63.9947 2277686.5 999
  64.9788 95285.8 41
  67.0182 194414 85
  78.0105 85172.9 37
  78.9405 89399.9 39
  91.9717 84029.5 36
  94.0055 107694.1 47
  95.9669 220145.3 96
  109.9828 107906.1 47
  112.0162 70484.5 30
//