ACCESSION: MSBNK-Eawag-EQ01129906
RECORD_TITLE: Propetamphos; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-08fr-7900000000-63589a7db4337a340375
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9947 H3NOP+ 1 63.9947 0.7
  67.0179 H6NOP+ 2 67.0182 -3.84
  78.0104 CH5NOP+ 2 78.0103 0.72
  85.0284 C4H5O2+ 2 85.0284 0.11
  91.9719 CH3NPS+ 2 91.9718 1.24
  94.0053 CH5NO2P+ 2 94.0052 0.7
  95.9668 H3NOPS+ 2 95.9667 0.06
  109.9825 CH5NOPS+ 2 109.9824 0.74
  110.9664 CH4O2PS+ 1 110.9664 -0.14
  112.0159 CH7NO3P+ 2 112.0158 0.63
  122.0367 C3H9NO2P+ 2 122.0365 0.92
  123.9981 C2H7NOPS+ 2 123.998 0.36
  127.9932 CH7NO2PS+ 2 127.993 2.23
  128.9769 CH6O3PS+ 2 128.977 -0.93
  138.0138 C3H9NOPS+ 2 138.0137 1.04
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  63.9947 3939820.5 797
  67.0179 658385.7 133
  78.0104 98644.7 19
  85.0284 350346.3 70
  91.9719 233311.6 47
  94.0053 967111.2 195
  95.9668 761357.5 154
  109.9825 4934866 999
  110.9664 419125.7 84
  112.0159 1238387.9 250
  122.0367 127603.1 25
  123.9981 640892.5 129
  127.9932 162629.7 32
  128.9769 241488.1 48
  138.0138 1182923.8 239
//