ACCESSION: MSBNK-Eawag-EQ01137703
RECORD_TITLE: Isofenphos-Methyl; 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 11377

CH$NAME: Isofenphos-Methyl
CH$NAME: propan-2-yl 2-[methoxy-(propan-2-ylamino)phosphinothioyl]oxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₂NO₄PS
CH$EXACT_MASS: 331.1007
CH$SMILES: CC(C)NP(=S)(OC)OC1=CC=CC=C1C(=O)OC(C)C
CH$IUPAC: InChI=1S/C14H22NO4PS/c1-10(2)15-20(21,17-5)19-13-9-7-6-8-12(13)14(16)18-11(3)4/h6-11H,1-5H3,(H,15,21)
CH$LINK: CAS 6378-11-6
CH$LINK: PUBCHEM CID:127394
CH$LINK: INCHIKEY IXTOWLKEARFCCP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 113043

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360
AC$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 10.780 min

MS$FOCUSED_ION: BASE_PEAK 230.9875
MS$FOCUSED_ION: PRECURSOR_M/Z 332.108
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$SPLASH: splash10-001i-0290000000-f0859a303a382f1cde8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.9825 CH5NOPS+ 2 109.9824 0.7
  137.0056 C7H5OS+ 2 137.0056 0.3
  152.0298 C4H11NOPS+ 2 152.0293 2.83
  186.9976 C7H8O2PS+ 1 186.9977 -0.45
  189.0313 C7H10O4P+ 1 189.0311 1.14
  198.9617 C7H4O3PS+ 1 198.9613 2.03
  216.9721 C7H6O4PS+ 2 216.9719 0.81
  230.9877 C8H8O4PS+ 2 230.9875 0.79
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  109.9825 200066.6 29
  137.0056 875252.4 130
  152.0298 155849.5 23
  186.9976 36759 5
  189.0313 161911.2 24
  198.9617 413545.7 61
  216.9721 302279.5 45
  230.9877 6698697 999
//