ACCESSION: MSBNK-Eawag-EQ01137706
RECORD_TITLE: Isofenphos-Methyl; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-2900000000-52be0384b0976f9a665c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9947 H3NOP+ 1 63.9947 1.11
  65.0386 CH8NP+ 2 65.0389 -4.25
  92.0259 C2H7NOP+ 2 92.026 -0.56
  93.0335 C6H5O+ 2 93.0335 0.35
  109.0106 C6H5S+ 2 109.0106 -0.26
  109.9823 CH5NOPS+ 2 109.9824 -0.55
  110.9664 CH4O2PS+ 1 110.9664 -0.46
  120.0208 C3H7NO2P+ 2 120.0209 -0.41
  121.0288 C3H8NO2P+ 2 121.0287 0.32
  121.0398 H11NO4S+ 1 121.0403 -4.24
  135.9978 C7H4OS+ 2 135.9977 0.74
  137.0053 C7H5OS+ 2 137.0056 -1.71
  138.9942 C6H4O2P+ 1 138.9943 -0.68
  154.9712 C6H4OPS+ 1 154.9715 -1.66
  157.0054 C6H6O3P+ 1 157.0049 3.16
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  63.9947 350639.3 71
  65.0386 1381643.5 282
  92.0259 145571.2 29
  93.0335 361494.4 73
  109.0106 525454.1 107
  109.9823 463427.6 94
  110.9664 75481.6 15
  120.0208 61489.1 12
  121.0288 4890433.5 999
  121.0398 954636.9 195
  135.9978 84602.8 17
  137.0053 358669.4 73
  138.9942 174989.2 35
  154.9712 328981.9 67
  157.0054 146569.8 29
//