ACCESSION: MSBNK-Eawag-EQ01129901
RECORD_TITLE: Propetamphos; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0abl-0920000000-3e2a9fab546fe85b3fc9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.0284 C4H5O2+ 2 85.0284 0.47
  112.0759 C6H10NO+ 2 112.0757 2.11
  127.0755 C7H11O2+ 2 127.0754 1.22
  138.0138 C3H9NOPS+ 2 138.0137 0.6
  140.0473 C3H11NO3P+ 2 140.0471 1.58
  156.0243 C3H11NO2PS+ 2 156.0243 0.56
  170.0397 C4H13NO2PS+ 2 170.0399 -1.02
  172.1331 C9H18NO2+ 1 172.1332 -0.64
  194.9877 C5H8O4PS+ 1 194.9875 1.01
  198.0714 C6H17NO2PS+ 2 198.0712 0.82
  222.0351 C7H13NO3PS+ 1 222.0348 1.15
  240.0456 C7H15NO4PS+ 1 240.0454 0.95
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  85.0284 292048.6 39
  112.0759 191168.6 25
  127.0755 615349.9 82
  138.0138 6020571 805
  140.0473 174225.5 23
  156.0243 7468307 999
  170.0397 123336.8 16
  172.1331 217979.7 29
  194.9877 4118603.8 550
  198.0714 3081727.5 412
  222.0351 4819279 644
  240.0456 1709270.8 228
//