ACCESSION: MSBNK-Eawag-EQ01129904
RECORD_TITLE: Propetamphos; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-052r-1900000000-7e4fbede258ad37c23bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9947 H3NOP+ 1 63.9947 0.28
  67.0179 H6NOP+ 2 67.0182 -3.95
  70.0651 C4H8N+ 1 70.0651 -0.56
  82.9949 C4H3S+ 1 82.995 -1.46
  85.0285 C4H5O2+ 2 85.0284 0.56
  94.0053 CH5NO2P+ 2 94.0052 0.13
  95.967 H3NOPS+ 1 95.9667 3.01
  109.9824 CH5NOPS+ 2 109.9824 0.46
  110.9666 CH4O2PS+ 1 110.9664 2.13
  112.0158 CH7NO3P+ 2 112.0158 -0.05
  122.0367 C3H9NO2P+ 2 122.0365 1.05
  123.9981 C2H7NOPS+ 2 123.998 0.79
  127.9932 CH7NO2PS+ 2 127.993 2.17
  128.977 CH6O3PS+ 1 128.977 0.14
  130.0864 C6H12NO2+ 1 130.0863 0.87
  138.0138 C3H9NOPS+ 2 138.0137 0.38
  140.0472 C3H11NO3P+ 2 140.0471 0.39
  142.0088 C2H9NO2PS+ 2 142.0086 1.06
  156.0244 C3H11NO2PS+ 2 156.0243 0.75
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  63.9947 758353.1 89
  67.0179 852450 100
  70.0651 47361.9 5
  82.9949 82145.5 9
  85.0285 933710.4 109
  94.0053 493609.9 58
  95.967 140504.8 16
  109.9824 4773961 561
  110.9666 292058.2 34
  112.0158 741531.1 87
  122.0367 626735.9 73
  123.9981 1840296 216
  127.9932 221605.4 26
  128.977 339669.5 39
  130.0864 61804.9 7
  138.0138 8494831 999
  140.0472 877161.2 103
  142.0088 187547.8 22
  156.0244 1111166 130
//