ACCESSION: MSBNK-Eawag-EQ01127401
RECORD_TITLE: Iprobenfos; LC-ESI-QFT; MS2; CE: 15%; 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 11274

CH$NAME: Iprobenfos
CH$NAME: di(propan-2-yloxy)phosphorylsulfanylmethylbenzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₂₁O₃PS
CH$EXACT_MASS: 288.0949
CH$SMILES: CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
CH$LINK: CAS 26087-47-8
CH$LINK: CHEBI 79737
CH$LINK: KEGG C15230
CH$LINK: PUBCHEM CID:33294
CH$LINK: INCHIKEY FCOAHACKGGIURQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 30753

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-316
AC$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 10.650 min

MS$FOCUSED_ION: BASE_PEAK 289.1021
MS$FOCUSED_ION: PRECURSOR_M/Z 289.1022
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$SPLASH: splash10-0a4i-1090000000-dd14a0626b1789357edc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.3
  205.0083 C7H10O3PS+ 1 205.0083 0.11
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  91.0543 32218164 209
  205.0083 153419760 999
//