ACCESSION: MSBNK-Eawag-EQ01127208
RECORD_TITLE: Imicyafos; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-014i-9100000000-561039f209fd5e2ae5a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0291 C2H3N2+ 1 55.0291 0.38
  56.0494 C3H6N+ 1 56.0495 -1.79
  60.9837 CH2OP+ 1 60.9838 -1.67
  64.9787 H2O2P+ 1 64.9787 0.34
  68.0243 C2H2N3+ 1 68.0243 -0.31
  69.0086 C2HN2O+ 1 69.0083 4.27
  69.0447 C3H5N2+ 1 69.0447 -0.6
  70.0652 C4H8N+ 2 70.0651 0.84
  71.0603 C3H7N2+ 1 71.0604 -1
  78.9401 OPS+ 1 78.9402 -1.42
  78.9944 CH4O2P+ 1 78.9943 0.74
  79.9894 H3NO2P+ 2 79.9896 -2.27
  81.0322 C3H3N3+ 1 81.0321 0.77
  82.0399 C3H4N3+ 1 82.04 -0.69
  84.0558 C3H6N3+ 1 84.0556 2.05
  87.9949 C2H3NOP+ 1 87.9947 2.55
  96.9507 H2O2PS+ 1 96.9508 -0.57
  104.9849 CH2N2O2P+ 1 104.9848 0.89
  109.051 C4H5N4+ 1 109.0509 0.85
  111.0666 C4H7N4+ 1 111.0665 0.89
  137.0823 C6H9N4+ 1 137.0822 1.08
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.0291 4186351.5 123
  56.0494 5294795.5 156
  60.9837 1914460.4 56
  64.9787 5867348.5 173
  68.0243 33767888 999
  69.0086 1604199.1 47
  69.0447 26284622 777
  70.0652 4370845 129
  71.0603 1368264.9 40
  78.9401 3848216 113
  78.9944 3929647.8 116
  79.9894 2409018.2 71
  81.0322 2802240 82
  82.0399 2960444.8 87
  84.0558 3462655.5 102
  87.9949 1274341.1 37
  96.9507 5230933.5 154
  104.9849 1195859.6 35
  109.051 8095099.5 239
  111.0666 3570484.5 105
  137.0823 1363866.8 40
//