ACCESSION: MSBNK-Eawag-EQ01130106
RECORD_TITLE: Pyraclofos; 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 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 90 % (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$SPLASH: splash10-000i-2900000000-b434d03f67e0657fd078
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.27
58.0286 C2H4NO+ 1 58.0287 -1.93
64.9787 H2O2P+ 2 64.9787 -0.38
74.0056 C2H4NS+ 1 74.0059 -3.55
77.0387 C6H5+ 2 77.0386 1.54
78.9402 OPS+ 2 78.9402 0.61
86.9995 C4H4Cl+ 3 86.9996 -0.68
96.9507 H2O2PS+ 2 96.9508 -0.33
104.0497 C3H9N2P+ 3 104.0498 -0.36
105.0573 C7H7N+ 2 105.0573 0.38
110.9663 CH4O2PS+ 2 110.9664 -1.24
110.9997 C6H4Cl+ 3 110.9996 0.94
113.0156 C2H9ClNP+ 2 113.0156 0.74
114.9612 H4O3PS+ 2 114.9613 -0.85
115.0417 C8H5N+ 2 115.0417 0.34
122.9999 C3H7ClNP+ 3 122.9999 -0.04
129.0104 C2H9ClNOP+ 3 129.0105 -0.88
132.0685 C8H8N2+ 2 132.0682 2.25
138.0105 C7H5ClN+ 4 138.0105 -0.24
139.0058 C6H4ClN2+ 4 139.0058 0.32
140.0261 C7H7ClN+ 5 140.0262 -0.03
142.0526 C9H6N2+ 3 142.0525 0.25
149.0298 C8H7NS+ 2 149.0294 2.9
150.0107 C8H5ClN+ 5 150.0105 1
151.0186 C8H6ClN+ 5 151.0183 1.71
165.0218 C2H12ClNO3S+ 3 165.0221 -1.76
166.0055 C8H5ClNO+ 4 166.0054 0.45
176.0402 C9H8N2S+ 2 176.0403 -0.63
178.0288 C9H7ClN2+ 3 178.0292 -2.44
183.9722 C9N2OS+ 2 183.9726 -2.08
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
51.0229 557125.6 22
58.0286 1198722 48
64.9787 4370595.5 177
74.0056 234917.7 9
77.0387 343039 13
78.9402 714683.6 28
86.9995 1231524.5 49
96.9507 12352776 500
104.0497 700475.1 28
105.0573 1085142 43
110.9663 558303.7 22
110.9997 2107438.5 85
113.0156 427139.5 17
114.9612 4342344 175
115.0417 310316 12
122.9999 627143.7 25
129.0104 1306418.5 52
132.0685 941212.6 38
138.0105 24662964 999
139.0058 11467698 464
140.0261 16826882 681
142.0526 1619535.1 65
149.0298 1022129.2 41
150.0107 2650701.5 107
151.0186 563148.6 22
165.0218 395370.8 16
166.0055 3610233 146
176.0402 430621.5 17
178.0288 637915.2 25
183.9722 753872.7 30
//
