ACCESSION: MSBNK-Eawag-EQ01127206
RECORD_TITLE: Imicyafos; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-06dr-7900000000-6fdc48b8db1ea36f6ff9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0243 C2H2N3+ 1 68.0243 0.36
69.0447 C3H5N2+ 1 69.0447 0.06
70.0652 C4H8N+ 2 70.0651 0.51
71.0603 C3H7N2+ 1 71.0604 -0.57
72.081 C4H10N+ 2 72.0808 3.04
78.9947 CH4O2P+ 1 78.9943 4.31
79.9898 H3NO2P+ 1 79.9896 3.17
84.0556 C3H6N3+ 1 84.0556 -0.67
86.0713 C3H8N3+ 1 86.0713 0.49
87.9948 C2H3NOP+ 1 87.9947 1.77
88.9901 CH2N2OP+ 1 88.9899 2.25
96.0554 C4H6N3+ 1 96.0556 -2.08
96.9508 H2O2PS+ 1 96.9508 0.22
97.076 C5H9N2+ 2 97.076 -0.19
106.0053 C2H5NO2P+ 2 106.0052 0.51
109.0509 C4H5N4+ 1 109.0509 0.57
110.0588 C4H6N4+ 1 110.0587 1.29
111.0666 C4H7N4+ 1 111.0665 0.69
112.0869 C5H10N3+ 2 112.0869 -0.19
123.0666 C5H7N4+ 1 123.0665 0.25
130.0167 C3H5N3OP+ 2 130.0165 1.36
131.0009 C3H4N2O2P+ 1 131.0005 2.8
137.0823 C6H9N4+ 1 137.0822 0.64
139.0977 C6H11N4+ 1 139.0978 -0.64
148.0272 C3H7N3O2P+ 2 148.027 1.24
155.0118 C4H4N4OP+ 2 155.0117 0.52
156.0322 C5H7N3OP+ 2 156.0321 0.61
158.0478 C5H9N3OP+ 2 158.0478 -0.06
173.0221 C4H6N4O2P+ 2 173.0223 -0.84
176.0585 C5H11N3O2P+ 2 176.0583 0.75
185.0592 C10H7N3O+ 3 185.0584 4.73
201.0537 C6H10N4O2P+ 2 201.0536 0.62
217.0311 C6H10N4OPS+ 3 217.0307 1.48
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
68.0243 12280691 297
69.0447 41247136 999
70.0652 22467044 544
71.0603 9690313 234
72.081 4973620 120
78.9947 1530804.8 37
79.9898 1569852.8 38
84.0556 3272235.8 79
86.0713 2941090 71
87.9948 2970935 71
88.9901 1576569.9 38
96.0554 2090611.5 50
96.9508 11532994 279
97.076 3044576.2 73
106.0053 5948546 144
109.0509 2242628.8 54
110.0588 2136208.5 51
111.0666 11304646 273
112.0869 12701132 307
123.0666 3089943 74
130.0167 5295319 128
131.0009 4537179.5 109
137.0823 4657791.5 112
139.0977 30076678 728
148.0272 3834665.5 92
155.0118 4472026 108
156.0322 27073562 655
158.0478 3680169.8 89
173.0221 19658540 476
176.0585 2530233.8 61
185.0592 6036406 146
201.0537 11017996 266
217.0311 2491240 60
//
