ACCESSION: MSBNK-Eawag-EQ01127202
RECORD_TITLE: Imicyafos; 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 11272

CH$NAME: Imicyafos
CH$NAME: [1-[ethoxy(propylsulfanyl)phosphoryl]-3-ethylimidazolidin-2-ylidene]cyanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₂₁N₄O₂PS
CH$EXACT_MASS: 304.1123
CH$SMILES: CCCSP(=O)(N1CCN(C1=NC#N)CC)OCC
CH$IUPAC: InChI=1S/C11H21N4O2PS/c1-4-9-19-18(16,17-6-3)15-8-7-14(5-2)11(15)13-10-12/h4-9H2,1-3H3
CH$LINK: CHEBI 81768
CH$LINK: PUBCHEM CID:18772487
CH$LINK: INCHIKEY PPCUNNLZTNMXFO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 57576121

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332
AC$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 5.301 min

MS$FOCUSED_ION: BASE_PEAK 305.1193
MS$FOCUSED_ION: PRECURSOR_M/Z 305.1196
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$SPLASH: splash10-0pb9-0196000000-4336200f8783891dfb52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.0976 C6H11N4+ 1 139.0978 -1.52
  176.0583 C5H11N3O2P+ 2 176.0583 -0.38
  192.0356 C5H11N3OPS+ 2 192.0355 0.43
  201.0534 C6H10N4O2P+ 2 201.0536 -0.74
  217.0312 C6H10N4OPS+ 3 217.0307 2.04
  229.0847 C8H14N4O2P+ 1 229.0849 -0.94
  263.0724 C8H16N4O2PS+ 1 263.0726 -0.74
  277.088 C9H18N4O2PS+ 1 277.0883 -0.86
  305.1195 C11H22N4O2PS+ 1 305.1196 -0.15
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  139.0976 17944644 133
  176.0583 5426325 40
  192.0356 3545392.5 26
  201.0534 122337680 909
  217.0312 5420833 40
  229.0847 5645447 41
  263.0724 16107043 119
  277.088 32191934 239
  305.1195 134365712 999
//