MassBank Record: MSBNK-Eawag-EQ01137503
ACCESSION: MSBNK-Eawag-EQ01137503
RECORD_TITLE: Isocarbophos; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-0089-0980000000-8661d1f02643f8dde598
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0284 C7H5O2+ 2 121.0284 0.17
137.0056 C7H5OS+ 2 137.0056 0.41
164.0015 C4H6NO4S+ 2 164.0012 1.92
230.9874 C8H8O4PS+ 1 230.9875 -0.66
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
121.0284 74649.4 755
137.0056 22090.9 223
164.0015 12409.3 125
230.9874 98716.3 999
//