ACCESSION: MSBNK-Eawag-EQ01127205
RECORD_TITLE: Imicyafos; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0zmr-3920000000-16750e4ac0c72057e163
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0243 C2H2N3+ 1 68.0243 -0.53
69.0447 C3H5N2+ 1 69.0447 0.06
70.0651 C4H8N+ 2 70.0651 -0.25
71.0605 C3H7N2+ 1 71.0604 1.47
72.0808 C4H10N+ 2 72.0808 0.29
86.0714 C3H8N3+ 1 86.0713 1.11
96.0553 C4H6N3+ 1 96.0556 -3.36
96.9508 H2O2PS+ 1 96.9508 0.06
97.076 C5H9N2+ 2 97.076 -0.67
106.0055 C2H5NO2P+ 1 106.0052 2.24
110.0714 C5H8N3+ 2 110.0713 1.4
111.0665 C4H7N4+ 1 111.0665 -0.14
112.0868 C5H10N3+ 2 112.0869 -1.28
123.0664 C5H7N4+ 1 123.0665 -0.61
130.0164 C3H5N3OP+ 2 130.0165 -0.52
131.0004 C3H4N2O2P+ 2 131.0005 -0.92
137.0824 C6H9N4+ 1 137.0822 1.31
139.0977 C6H11N4+ 1 139.0978 -0.53
148.0272 C3H7N3O2P+ 2 148.027 0.93
155.012 C4H4N4OP+ 3 155.0117 1.8
156.0321 C5H7N3OP+ 2 156.0321 -0.08
158.0477 C5H9N3OP+ 2 158.0478 -0.73
173.0222 C4H6N4O2P+ 2 173.0223 -0.49
174.0431 C5H9N3O2P+ 2 174.0427 2.49
176.0584 C5H11N3O2P+ 2 176.0583 0.31
185.0587 C10H7N3O+ 2 185.0584 1.76
201.0536 C6H10N4O2P+ 2 201.0536 0.17
218.015 C6H9N3O2PS+ 2 218.0148 1.16
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
68.0243 4739512.5 98
69.0447 17987712 374
70.0651 12138905 252
71.0605 6909825.5 143
72.0808 3370134.5 70
86.0714 3256980.8 67
96.0553 1385902.2 28
96.9508 8430176 175
97.076 2269107.5 47
106.0055 3083125.8 64
110.0714 1643925.1 34
111.0665 5587849.5 116
112.0868 18189314 378
123.0664 1612852 33
130.0164 2821851.5 58
131.0004 2405128 50
137.0824 4642363.5 96
139.0977 41105976 855
148.0272 2098265.5 43
155.012 2927196.2 60
156.0321 31537660 656
158.0477 5477152.5 113
173.0222 24459848 509
174.0431 2388299.2 49
176.0584 5466025.5 113
185.0587 4420150 91
201.0536 47999936 999
218.015 1721902.2 35
//
