ACCESSION: MSBNK-Eawag-EQ01130104
RECORD_TITLE: Pyraclofos; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-000m-1920000000-bd7ecbe16311e0bca083
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0289 C2H4NO+ 1 58.0287 2.48
64.9786 H2O2P+ 2 64.9787 -1.08
74.0059 C2H4NS+ 1 74.0059 0.27
82.989 H4O3P+ 2 82.9893 -2.71
96.9508 H2O2PS+ 2 96.9508 -0.02
110.9665 C2H4ClOS+ 2 110.9666 -0.49
114.9613 H4O3PS+ 2 114.9613 -0.32
120.9875 C4H6ClS+ 3 120.9873 1.18
138.0105 C7H5ClN+ 4 138.0105 -0.35
140.0261 C7H7ClN+ 4 140.0262 -0.36
142.0524 C9H6N2+ 2 142.0525 -0.71
149.0294 C8H7NS+ 2 149.0294 -0.07
150.0104 C7H5NOP+ 4 150.0103 0.24
160.0632 C9H8N2O+ 1 160.0631 0.62
165.0218 C2H12ClNO3S+ 3 165.0221 -1.48
166.0054 C8H5ClNO+ 4 166.0054 -0.01
177.0216 C9H6ClN2+ 4 177.0214 0.98
178.0295 C9H7ClN2+ 4 178.0292 1.68
193.0167 C9H6ClN2O+ 3 193.0163 2.22
195.0319 C9H8ClN2O+ 3 195.032 -0.12
201.9822 C7H6ClNO2P+ 4 201.9819 1.41
211.0092 C9H8ClN2S+ 3 211.0091 0.34
228.9928 C8H7ClN2O2P+ 3 228.9928 0.04
238.9776 C9H5ClN2O2P+ 3 238.9772 1.99
256.9879 C9H7ClN2O3P+ 2 256.9877 0.59
272.9645 C13H4ClNO2S+ 3 272.9646 -0.13
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
58.0289 721426.8 31
64.9786 1319268 57
74.0059 519051.4 22
82.989 275761 11
96.9508 12476137 540
110.9665 335818.5 14
114.9613 4827047 209
120.9875 584185.2 25
138.0105 23061938 999
140.0261 21206634 918
142.0524 1710850.1 74
149.0294 484098.7 20
150.0104 2351409.2 101
160.0632 366962.1 15
165.0218 809155 35
166.0054 6458547 279
177.0216 1990370.4 86
178.0295 683107.2 29
193.0167 483269.9 20
195.0319 8271144.5 358
201.9822 406878.7 17
211.0092 5270454.5 228
228.9928 708110.6 30
238.9776 2002222.6 86
256.9879 7239926.5 313
272.9645 3188886.2 138
//
