ACCESSION: MSBNK-Eawag-EQ01137705
RECORD_TITLE: Isofenphos-Methyl; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-64888484f895a4adf9b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9947 H3NOP+ 2 63.9947 -0.32
  65.0386 CH8NP+ 2 65.0389 -3.78
  93.0336 C6H5O+ 2 93.0335 0.68
  109.0108 C6H5S+ 2 109.0106 1.42
  109.9825 CH5NOPS+ 2 109.9824 1.12
  110.9666 CH4O2PS+ 1 110.9664 1.88
  121.0286 C3H8NO2P+ 2 121.0287 -1.13
  135.9979 C7H4OS+ 2 135.9977 0.85
  138.9946 C6H4O2P+ 1 138.9943 1.62
  154.9713 C6H4OPS+ 1 154.9715 -1.46
  157.0047 C6H6O3P+ 1 157.0049 -1.6
  198.9623 C7H4O3PS+ 1 198.9613 4.71
  216.9728 C7H6O4PS+ 1 216.9719 3.97
  230.9879 C8H8O4PS+ 2 230.9875 1.72
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  63.9947 162967.9 23
  65.0386 373055.1 54
  93.0336 154978.3 22
  109.0108 338046.8 49
  109.9825 637176.2 93
  110.9666 68386.5 10
  121.0286 6818967 999
  135.9979 43318.6 6
  138.9946 180307.8 26
  154.9713 354656.6 51
  157.0047 195078.2 28
  198.9623 295783.4 43
  216.9728 237185.6 34
  230.9879 115716.2 16
//