ACCESSION: MSBNK-Eawag-EQ01129903
RECORD_TITLE: Propetamphos; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-000i-0900000000-a16207be52e9b820c4fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9948 H3NOP+ 1 63.9947 1.36
  67.0179 H6NOP+ 2 67.0182 -3.84
  82.9951 C4H3S+ 2 82.995 1.12
  85.0284 C4H5O2+ 2 85.0284 0.38
  94.0053 CH5NO2P+ 2 94.0052 0.7
  109.9825 CH5NOPS+ 2 109.9824 0.74
  112.0161 CH7NO3P+ 1 112.0158 2.74
  112.0755 C6H10NO+ 1 112.0757 -1.56
  122.0368 C3H9NO2P+ 2 122.0365 2.23
  123.9981 C2H7NOPS+ 2 123.998 0.61
  127.9932 CH7NO2PS+ 2 127.993 1.64
  128.9768 CH6O3PS+ 2 128.977 -1.28
  130.0864 C6H12NO2+ 1 130.0863 1.34
  138.0137 C3H9NOPS+ 2 138.0137 0.16
  140.0472 C3H11NO3P+ 2 140.0471 0.49
  156.0243 C3H11NO2PS+ 2 156.0243 0.17
  170.04 C4H13NO2PS+ 2 170.0399 0.24
  194.9877 C5H8O4PS+ 1 194.9875 0.93
  222.0352 C7H13NO3PS+ 1 222.0348 1.5
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  63.9948 116722.8 8
  67.0179 755795.1 53
  82.9951 124593.7 8
  85.0284 1400980.5 99
  94.0053 110520.9 7
  109.9825 1808158.2 127
  112.0161 231017.4 16
  112.0755 95761.5 6
  122.0368 670959.3 47
  123.9981 1496186 105
  127.9932 149863.1 10
  128.9768 252695.4 17
  130.0864 118455.5 8
  138.0137 14124721 999
  140.0472 1097706.5 77
  156.0243 4380916.5 309
  170.04 326211.6 23
  194.9877 443146.5 31
  222.0352 188883.1 13
//