ACCESSION: MSBNK-Eawag-EQ01137707
RECORD_TITLE: Isofenphos-Methyl; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-014i-9300000000-6b9eea441fe8bf17538b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9454 PS+ 1 62.9453 1.99
  63.9947 H3NOP+ 1 63.9947 0.69
  65.0386 CH8NP+ 2 65.0389 -4.36
  92.0256 C6H4O+ 2 92.0257 -0.5
  93.0336 C6H5O+ 2 93.0335 1.5
  108.0031 C2H7NPS+ 2 108.0031 -0.06
  109.0107 C6H5S+ 2 109.0106 0.37
  109.9827 CH5NOPS+ 1 109.9824 2.99
  120.0208 C3H7NO2P+ 2 120.0209 -1.17
  121.0287 C3H8NO2P+ 2 121.0287 -0.5
  121.0399 H11NO4S+ 1 121.0403 -3.29
  154.9719 C6H4OPS+ 1 154.9715 2.38
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  62.9454 43280.3 11
  63.9947 502813.2 136
  65.0386 3669511 999
  92.0256 232938.6 63
  93.0336 308203.3 83
  108.0031 111010.7 30
  109.0107 254123.6 69
  109.9827 115600.8 31
  120.0208 42434.6 11
  121.0287 871613.1 237
  121.0399 584306.9 159
  154.9719 63540.1 17
//