ACCESSION: MSBNK-Eawag-EQ01130109
RECORD_TITLE: Pyraclofos; LC-ESI-QFT; MS2; CE: 180%; 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 11301
CH$NAME: Pyraclofos
CH$NAME: 1-(4-chlorophenyl)-4-[ethoxy(propylsulfanyl)phosphoryl]oxypyrazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H18ClN2O3PS
CH$EXACT_MASS: 360.0464
CH$SMILES: CCCSP(=O)(OCC)OC1=CN(N=C1)C2=CC=C(C=C2)Cl
CH$IUPAC: InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3
CH$LINK: CAS
95465-99-9
CH$LINK: CHEBI
38876
CH$LINK: KEGG
C18406
CH$LINK: PUBCHEM
CID:93460
CH$LINK: INCHIKEY
QHGVXILFMXYDRS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
84364
AC$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 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-389
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 11.576 min
MS$FOCUSED_ION: BASE_PEAK 361.0538
MS$FOCUSED_ION: PRECURSOR_M/Z 361.0537
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$SPLASH: splash10-004i-9100000000-d7eae2e17eba8b49ec40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.9
51.023 C4H3+ 1 51.0229 0.55
53.0022 C3HO+ 1 53.0022 -0.29
53.0386 C4H5+ 1 53.0386 -0.24
62.9453 PS+ 1 62.9453 0.55
63.0229 C5H3+ 1 63.0229 -0.21
64.9786 H2O2P+ 2 64.9787 -0.85
74.0151 C6H2+ 2 74.0151 -0.51
75.0229 C6H3+ 2 75.0229 -0.25
77.0386 C6H5+ 2 77.0386 -0.34
78.9402 OPS+ 2 78.9402 -0.55
84.984 C4H2Cl+ 3 84.984 0.23
86.9997 C4H4Cl+ 3 86.9996 0.89
88.031 C3H7NP+ 2 88.0311 -0.62
89.0385 C7H5+ 2 89.0386 -1.29
95.049 C2H10NOP+ 2 95.0495 -4.36
96.9508 H2O2PS+ 2 96.9508 0.69
104.0498 C3H9N2P+ 3 104.0498 -0.14
105.0446 C6H5N2+ 1 105.0447 -1.26
110.9997 C6H4Cl+ 3 110.9996 1.14
114.0338 C8H4N+ 2 114.0338 -0.29
114.9612 H4O3PS+ 2 114.9613 -0.79
129.0098 C5H6O2P+ 3 129.01 -1.12
139.0057 C6H4ClN2+ 3 139.0058 -0.45
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
50.0151 899467.1 33
51.023 2174457.2 80
53.0022 818246.4 30
53.0386 267971.5 9
62.9453 480050.1 17
63.0229 264147.7 9
64.9786 5109529 189
74.0151 4862240 180
75.0229 26960008 999
77.0386 1081665.2 40
78.9402 2148764.5 79
84.984 2861294 106
86.9997 833486.7 30
88.031 247473.3 9
89.0385 799753.1 29
95.049 509139.8 18
96.9508 936298.2 34
104.0498 1293858.6 47
105.0446 342711.5 12
110.9997 2677730.2 99
114.0338 409935.6 15
114.9612 352438.4 13
129.0098 961540.5 35
139.0057 5327607.5 197
//
