ACCESSION: MSBNK-Eawag-EQ01127203
RECORD_TITLE: Imicyafos; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0udi-0390000000-ecefef5abb56403ebeeb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9506 H2O2PS+ 1 96.9508 -1.82
  112.0867 C5H10N3+ 2 112.0869 -1.89
  139.0978 C6H11N4+ 1 139.0978 -0.1
  140.0818 C6H10N3O+ 2 140.0818 -0.03
  158.0476 C9H6N2O+ 2 158.0475 0.85
  173.0223 C4H6N4O2P+ 2 173.0223 -0.13
  176.0582 C5H11N3O2P+ 2 176.0583 -0.55
  192.0355 C5H11N3OPS+ 2 192.0355 -0.04
  201.0535 C6H10N4O2P+ 2 201.0536 -0.59
  217.0307 C6H10N4OPS+ 2 217.0307 0
  218.0151 C6H9N3O2PS+ 2 218.0148 1.37
  229.0843 C8H14N4O2P+ 1 229.0849 -2.68
  235.0412 C6H12N4O2PS+ 2 235.0413 -0.58
  263.0729 C8H16N4O2PS+ 1 263.0726 1
  277.0884 C9H18N4O2PS+ 1 277.0883 0.68
  305.1198 C11H22N4O2PS+ 1 305.1196 0.75
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  96.9506 3078287.8 13
  112.0867 13302558 57
  139.0978 51845588 223
  140.0818 7447454.5 32
  158.0476 1286766.1 5
  173.0223 2865900.2 12
  176.0582 10204011 43
  192.0355 25076846 108
  201.0535 231830720 999
  217.0307 21313004 91
  218.0151 4190738.8 18
  229.0843 4958963 21
  235.0412 51976976 223
  263.0729 3197796.5 13
  277.0884 3643753.2 15
  305.1198 4201732.5 18
//