ACCESSION: MSBNK-Eawag-EQ01137505
RECORD_TITLE: Isocarbophos; 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 11375

CH$NAME: Isocarbophos
CH$NAME: propan-2-yl 2-[amino(methoxy)phosphinothioyl]oxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₆NO₄PS
CH$EXACT_MASS: 289.0538
CH$SMILES: CC(C)OC(=O)C1=CC=CC=C1OP(=S)(N)OC
CH$IUPAC: InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)
CH$LINK: CAS 4113-96-6
CH$LINK: CHEBI 38704
CH$LINK: PUBCHEM CID:90479
CH$LINK: INCHIKEY YFVOXLJXJBQDEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 81690

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-317
AC$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 7.355 min

MS$FOCUSED_ION: BASE_PEAK 230.9875
MS$FOCUSED_ION: PRECURSOR_M/Z 290.061
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$SPLASH: splash10-00di-2900000000-260dca15c5e568b88a49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 2 65.0386 0.53
  92.0257 C6H4O+ 2 92.0257 0.82
  121.0284 C7H5O2+ 2 121.0284 0.05
  137.0056 C7H5OS+ 2 137.0056 0.41
  165.9718 C7H2O3S+ 2 165.9719 -0.46
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  65.0386 12322.9 87
  92.0257 34133.4 241
  121.0284 141374.3 999
  137.0056 13374.8 94
  165.9718 14654.1 103
//