MassBank Record: MSBNK-BAFG-CSL23111018919
ACCESSION: MSBNK-BAFG-CSL23111018919
RECORD_TITLE: Etrimfos; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Etrimfos
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C10H17N2O4PS
CH$EXACT_MASS: 292.0647
CH$SMILES: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC
CH$IUPAC: InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3
CH$LINK: CAS
38260-54-7
CH$LINK: INCHIKEY
FGIWFCGDPUIBEZ-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.241 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 293.072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0005-9000000000-58c992f769e4c334cdcc
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
40.0173 14.3 52
42.0337 3.8 13
43.9711 6.3 23
44.9789 271.5 999
45.9863 9.8 36
46.9718 59.3 218
46.9903 264.3 972
48.9831 5.7 20
56.0489 27.3 100
56.9787 3.1 11
62.0175 6.1 22
62.9438 6.4 23
62.9986 20.4 75
64.9779 5.4 19
68.0122 53.9 198
68.9958 3.5 12
78.9394 4.5 16
78.9933 82.4 303
79.9466 3.2 11
93.0087 14.8 54
109.0034 8 29
110.9647 17.1 62
124.9799 6.6 24
//