MassBank Record: MSBNK-Eawag-EQ01129002
ACCESSION: MSBNK-Eawag-EQ01129002
RECORD_TITLE: Paraoxon-ethyl; LC-ESI-QFT; MS2; CE: 30%; 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 11290
CH$NAME: Paraoxon-ethyl
CH$NAME: Paraoxon
CH$NAME: diethyl (4-nitrophenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H14NO6P
CH$EXACT_MASS: 275.0559
CH$SMILES: CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
CH$LINK: CAS
311-45-5
CH$LINK: CHEBI
27827
CH$LINK: KEGG
C06606
CH$LINK: PUBCHEM
CID:9395
CH$LINK: INCHIKEY
WYMSBXTXOHUIGT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9026
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-303
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.797 min
MS$FOCUSED_ION: BASE_PEAK 276.0629
MS$FOCUSED_ION: PRECURSOR_M/Z 276.0632
MS$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-0090000000-ef494a828670b387c652
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
174.0075 C6H7O4P+ 1 174.0076 -0.7
202.9978 C6H6NO5P+ 2 202.9978 -0.03
220.0005 C6H7NO6P+ 2 220.0005 -0.42
248.0318 C8H11NO6P+ 1 248.0319 -0.14
276.0636 C10H15NO6P+ 1 276.0632 1.65
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
174.0075 11830623 28
202.9978 2939171.8 6
220.0005 421933120 999
248.0318 25732394 60
276.0636 2673654.2 6
//
system version 2.2.8-SNAPSHOT