ACCESSION: MSBNK-Eawag-EQ01130107
RECORD_TITLE: Pyraclofos; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-000i-4900000000-83de8b796ad89587a94e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.69
53.0387 C4H5+ 2 53.0386 2.28
58.0288 C2H4NO+ 1 58.0287 1.43
64.9786 H2O2P+ 2 64.9787 -0.73
75.0229 C6H3+ 2 75.0229 -0.04
77.0386 C6H5+ 2 77.0386 0.25
78.9402 OPS+ 2 78.9402 0.13
86.9997 C4H4Cl+ 3 86.9996 1.07
96.9507 H2O2PS+ 2 96.9508 -0.49
104.0495 C7H6N+ 2 104.0495 -0.02
105.0446 C6H5N2+ 1 105.0447 -0.97
105.0572 C7H7N+ 2 105.0573 -0.56
110.9995 C6H4Cl+ 3 110.9996 -0.51
112.0077 C2H8ClNP+ 3 112.0077 -0.38
113.0156 C2H9ClNP+ 3 113.0156 -0.07
114.0339 C8H4N+ 2 114.0338 0.98
115.0417 C8H5N+ 2 115.0417 0.01
122.9995 C7H4Cl+ 3 122.9996 -1.24
129.01 C5H6O2P+ 3 129.01 0.3
131.0607 C8H7N2+ 2 131.0604 2.61
138.0105 C7H5ClN+ 5 138.0105 0.2
139.0058 C6H4ClN2+ 4 139.0058 -0.01
142.0523 C9H6N2+ 2 142.0525 -1.79
149.0288 C8H7NS+ 2 149.0294 -3.55
150.0106 C8H5ClN+ 5 150.0105 0.49
151.0183 C8H6ClN+ 5 151.0183 -0.11
166.0054 C8H5ClNO+ 4 166.0054 0.08
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
51.0228 1628195 76
53.0387 263009.5 12
58.0288 965866.9 45
64.9786 4804522.5 224
75.0229 5135729 240
77.0386 1424747.1 66
78.9402 2269502 106
86.9997 1900336.5 88
96.9507 8394248 392
104.0495 1958686.1 91
105.0446 357671.1 16
105.0572 2173688.5 101
110.9995 6616483 309
112.0077 1418337.6 66
113.0156 275456.9 12
114.0339 621617.5 29
115.0417 851175.7 39
122.9995 1244445.1 58
129.01 3645211.2 170
131.0607 475185.5 22
138.0105 7029791 328
139.0058 21349124 999
142.0523 688158.7 32
149.0288 478415.6 22
150.0106 712059.9 33
151.0183 333428.9 15
166.0054 313981.5 14
//
