ACCESSION: MSBNK-Eawag-EQ01137603
RECORD_TITLE: Isofenphos; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-014i-0190000000-fe57b3310caa5d738ae1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.9668 H3NOPS+ 2 95.9667 0.76
  121.0284 C3H8NO2P+ 2 121.0287 -2.34
  137.0056 C7H5OS+ 2 137.0056 0.29
  138.0135 C3H9NOPS+ 2 138.0137 -1.08
  157.0046 C6H6O3P+ 1 157.0049 -1.71
  175.0155 C6H8O4P+ 1 175.0155 0.01
  182.9844 C7H4O4P+ 1 182.9842 1.25
  198.9613 C7H4O3PS+ 1 198.9613 -0.19
  216.9718 C7H6O4PS+ 2 216.9719 -0.46
  245.0036 C9H10O4PS+ 2 245.0032 1.51
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  95.9668 556579.7 33
  121.0284 1668120.8 101
  137.0056 530976.8 32
  138.0135 872170.4 52
  157.0046 105874.2 6
  175.0155 75748.7 4
  182.9844 89142.8 5
  198.9613 158079.3 9
  216.9718 16458036 999
  245.0036 953179.8 57
//