ACCESSION: MSBNK-Eawag-EQ01129905
RECORD_TITLE: Propetamphos; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0bti-3900000000-0dd4af86aa3f38e38441
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9947 H3NOP+ 1 63.9947 0.52
  67.0179 H6NOP+ 2 67.0182 -4.18
  70.0651 C4H8N+ 1 70.0651 -0.56
  82.995 C4H3S+ 2 82.995 -0.17
  85.0285 C4H5O2+ 2 85.0284 0.74
  91.972 CH3NPS+ 1 91.9718 1.74
  94.0053 CH5NO2P+ 2 94.0052 0.13
  95.9669 H3NOPS+ 2 95.9667 1.73
  109.9825 CH5NOPS+ 2 109.9824 0.67
  110.9663 CH4O2PS+ 1 110.9664 -0.89
  112.0159 CH7NO3P+ 2 112.0158 0.63
  122.0367 C3H9NO2P+ 2 122.0365 1.23
  123.9981 C2H7NOPS+ 2 123.998 0.61
  127.9931 CH7NO2PS+ 2 127.993 1.04
  128.9771 CH6O3PS+ 1 128.977 1.2
  138.0138 C3H9NOPS+ 2 138.0137 0.6
  140.0473 C3H11NO3P+ 2 140.0471 1.37
  142.0086 C2H9NO2PS+ 2 142.0086 -0.13
  156.0246 C3H11NO2PS+ 2 156.0243 1.93
  170.0397 C4H13NO2PS+ 2 170.0399 -1.29
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  63.9947 2407631.2 370
  67.0179 954415.1 146
  70.0651 70818.2 10
  82.995 95356 14
  85.0285 769790.2 118
  91.972 117597.8 18
  94.0053 972380.4 149
  95.9669 383590.8 58
  109.9825 6496345 999
  110.9663 438713.2 67
  112.0159 1110235.4 170
  122.0367 418387.5 64
  123.9981 1274866.2 196
  127.9931 262615.3 40
  128.9771 325220.9 50
  138.0138 3943397.2 606
  140.0473 462697.6 71
  142.0086 168419.6 25
  156.0246 211086.6 32
  170.0397 108289.6 16
//