ACCESSION: MSBNK-Eawag-EQ01137605
RECORD_TITLE: Isofenphos; 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 11376

CH$NAME: Isofenphos
CH$NAME: propan-2-yl 2-[ethoxy-(propan-2-ylamino)phosphinothioyl]oxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₄NO₄PS
CH$EXACT_MASS: 345.1164
CH$SMILES: CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C
CH$IUPAC: InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)
CH$LINK: CAS 25311-71-1
CH$LINK: CHEBI 6009
CH$LINK: KEGG C11002
CH$LINK: PUBCHEM CID:32872
CH$LINK: INCHIKEY HOQADATXFBOEGG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 30459

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-374
AC$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 11.726 min

MS$FOCUSED_ION: BASE_PEAK 245.0031
MS$FOCUSED_ION: PRECURSOR_M/Z 346.1236
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$SPLASH: splash10-00di-1900000000-e1c13e370f144332bf23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9946 H3NOP+ 2 63.9947 -1.45
  65.0385 C5H5+ 1 65.0386 -0.73
  93.0336 C6H5O+ 2 93.0335 1.48
  95.9667 H3NOPS+ 2 95.9667 -0.12
  109.0106 C6H5S+ 2 109.0106 -0.26
  121.0284 C3H8NO2P+ 2 121.0287 -2.46
  137.0055 C7H5OS+ 2 137.0056 -0.6
  138.0138 C3H9NOPS+ 2 138.0137 0.68
  154.9718 C6H4OPS+ 1 154.9715 2
  157.0043 C6H6O3P+ 1 157.0049 -3.66
  182.9841 C7H4O4P+ 1 182.9842 -0.59
  198.9613 C7H4O3PS+ 1 198.9613 -0.34
  216.9719 C7H6O4PS+ 2 216.9719 0.1
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  63.9946 127466.9 11
  65.0385 212984.7 20
  93.0336 100028.2 9
  95.9667 2360542.2 221
  109.0106 329078.1 30
  121.0284 10623102 999
  137.0055 1456937 137
  138.0138 146654.1 13
  154.9718 159989.3 15
  157.0043 300214.8 28
  182.9841 151885 14
  198.9613 221927 20
  216.9719 1265691.5 119
//