ACCESSION: MSBNK-Eawag-EQ01122806
RECORD_TITLE: Dialifos; 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 11228
CH$NAME: Dialifos
CH$NAME: Dialifor
CH$NAME: 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H17ClNO4PS2
CH$EXACT_MASS: 393.0025
CH$SMILES: CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O
CH$IUPAC: InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3
CH$LINK: CAS
10311-84-9
CH$LINK: CHEBI
82158
CH$LINK: KEGG
C19028
CH$LINK: PUBCHEM
CID:25146
CH$LINK: INCHIKEY
MUMQYXACQUZOFP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
23490
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-423
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.982 min
MS$FOCUSED_ION: BASE_PEAK 439.042
MS$FOCUSED_ION: PRECURSOR_M/Z 394.0098
MS$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: splash10-03ej-7900000000-90a959bb6a8268af2313
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.18
60.9839 C2H2Cl+ 2 60.984 -0.91
64.0306 C5H4+ 1 64.0308 -1.66
64.9786 H2O2P+ 2 64.9787 -1.66
65.0386 C5H5+ 1 65.0386 -0.27
66.0466 C5H6+ 2 66.0464 2.33
75.023 C6H3+ 2 75.0229 0.79
76.0307 C6H4+ 2 76.0308 -0.59
77.0386 C6H5+ 2 77.0386 0.25
78.9401 OPS+ 2 78.9402 -1.81
89.0385 C7H5+ 2 89.0386 -0.68
90.0463 C7H6+ 1 90.0464 -1.65
94.9174 PS2+ 1 94.9174 0.41
96.9507 H2O2PS+ 2 96.9508 -0.7
102.0336 C7H4N+ 1 102.0338 -1.87
102.0467 C4H9NP+ 2 102.0467 0.36
104.0256 C7H4O+ 2 104.0257 -0.78
105.0336 C7H5O+ 3 105.0335 0.99
110.9662 CH4O2PS+ 2 110.9664 -1.93
112.9281 CH2ClS2+ 2 112.9281 -0.26
114.9612 H4O3PS+ 2 114.9613 -1.11
116.0494 C8H6N+ 1 116.0495 -0.29
117.0332 C8H5O+ 1 117.0335 -2.77
117.0568 C8H7N+ 1 117.0573 -4.38
120.044 C7H6NO+ 1 120.0444 -3.08
125.0151 C6H6OP+ 3 125.0151 0.23
128.9772 C2H6ClO2S+ 2 128.9772 0.52
130.0287 C8H4NO+ 1 130.0287 0.07
130.9383 H4O2PS2+ 2 130.9385 -1.46
137.0152 C8H6Cl+ 3 137.0153 -0.31
139.006 C3H7O4S+ 2 139.006 0.06
144.0442 C9H6NO+ 1 144.0444 -1.2
145.0285 C9H5O2+ 3 145.0284 0.76
145.0523 C9H7NO+ 2 145.0522 0.62
172.0394 C10H6NO2+ 1 172.0393 0.52
181.0052 C9H6ClO2+ 3 181.0051 0.54
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
51.0229 27781.4 19
60.9839 847606.6 580
64.0306 119023.4 81
64.9786 120979.7 82
65.0386 35983 24
66.0466 33793.3 23
75.023 69048.5 47
76.0307 74742.1 51
77.0386 69306.9 47
78.9401 128953.7 88
89.0385 1459705 999
90.0463 49969.8 34
94.9174 91413.2 62
96.9507 1420574.8 972
102.0336 141888.8 97
102.0467 75920.1 51
104.0256 449577.4 307
105.0336 222608.4 152
110.9662 70516.6 48
112.9281 120583 82
114.9612 738809.6 505
116.0494 516125.1 353
117.0332 111353.7 76
117.0568 112227.1 76
120.044 64658.3 44
125.0151 528768.4 361
128.9772 30917 21
130.0287 1009333.2 690
130.9383 136064.2 93
137.0152 39949.1 27
139.006 157897.7 108
144.0442 208920.9 142
145.0285 52322.5 35
145.0523 91234.5 62
172.0394 88769.6 60
181.0052 162111.1 110
//
