ACCESSION: MSBNK-Eawag-EQ01127204
RECORD_TITLE: Imicyafos; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0udi-1980000000-dcfc2417f2f38d636dcd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0445 C3H5N2+ 1 69.0447 -3.04
  70.0651 C4H8N+ 2 70.0651 -0.25
  71.0603 C3H7N2+ 1 71.0604 -1.75
  72.0807 C4H10N+ 1 72.0808 -1.41
  96.9507 H2O2PS+ 1 96.9508 -0.17
  111.0664 C4H7N4+ 1 111.0665 -0.89
  112.0868 C5H10N3+ 2 112.0869 -0.67
  137.0824 C6H9N4+ 1 137.0822 1.31
  139.0978 C6H11N4+ 1 139.0978 -0.42
  140.0819 C6H10N3O+ 2 140.0818 0.73
  155.0119 C4H4N4OP+ 2 155.0117 0.91
  156.0321 C5H7N3OP+ 2 156.0321 -0.27
  158.0476 C9H6N2O+ 2 158.0475 0.75
  173.0222 C4H6N4O2P+ 2 173.0223 -0.49
  174.0248 C5H9N3PS+ 2 174.0249 -0.6
  174.0426 C5H9N3O2P+ 2 174.0427 -0.49
  176.0587 C5H11N3O2P+ 2 176.0583 2.22
  192.0356 C5H11N3OPS+ 2 192.0355 0.35
  201.0535 C6H10N4O2P+ 2 201.0536 -0.37
  218.0149 C6H9N3O2PS+ 2 218.0148 0.74
  229.0846 C8H14N4O2P+ 1 229.0849 -1.28
  235.0412 C6H12N4O2PS+ 2 235.0413 -0.51
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  69.0445 4174077.8 32
  70.0651 3771667.8 29
  71.0603 2825025.8 21
  72.0807 1818634.1 14
  96.9507 6080057 46
  111.0664 1847194.1 14
  112.0868 22076574 169
  137.0824 2820852.2 21
  139.0978 49904148 384
  140.0819 6249634 48
  155.0119 970544.4 7
  156.0321 19474534 149
  158.0476 6819231 52
  173.0222 18201958 140
  174.0248 1389863.6 10
  174.0426 1391168.6 10
  176.0587 8021316 61
  192.0356 14422496 111
  201.0535 129739904 999
  218.0149 4079922.5 31
  229.0846 1171823.9 9
  235.0412 7205319 55
//