ACCESSION: MSBNK-Athens_Univ-AU260404
RECORD_TITLE: Pyrazophos; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2604
CH$NAME: Pyrazophos
CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H20N3O5PS
CH$EXACT_MASS: 373.0861284
CH$SMILES: CCOC(=O)C1=CN2N=C(OP(=S)(OCC)OCC)C=C2N=C1C
CH$IUPAC: InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3
CH$LINK: CAS
13457-18-6
CH$LINK: CHEBI
81942
CH$LINK: KEGG
C18761
CH$LINK: PUBCHEM
CID:26033
CH$LINK: INCHIKEY
JOOMJVFZQRQWKR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
24247
CH$LINK: COMPTOX
DTXSID7042352
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.454 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 374.0931
MS$FOCUSED_ION: PRECURSOR_M/Z 374.0934
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0006-0930000000-5706d8a5f70135ed2960
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
113.9528 H3O3PS+ 1 113.9535 -6.61
148.0492 C2H13O5P+ 8 148.0495 -1.78
159.041 CH10N3O4P+ 8 159.0403 4.12
166.0597 H13N3O5P+ 9 166.0587 5.68
169.9675 C2H5NO4PS+ 6 169.9671 1.91
176.0443 CH11N3O5P+ 9 176.0431 6.72
177.0283 C8H5N2O3+ 6 177.0295 -6.81
177.0513 C8H7N3O2+ 9 177.0533 -11.13
178.0573 C7[13]CH7N3O2+ 1 178.0572 0.91
181.0055 C8H6O3P+ 9 181.0049 3.12
183.0211 C8H8O3P+ 10 183.0206 2.76
192.021 C9H7NO2P+ 12 192.0209 0.69
194.0551 C10H10O4+ 7 194.0574 -11.8
195.0579 C9[13]CH10O4+ 1 195.0613 -17.38
196.0601 C8[13]C2H10O4+ 1 196.0646 -23.16
205.0836 C10H11N3O2+ 11 205.0846 -4.66
206.0902 C3H17N3O5P+ 11 206.09 0.73
208.0163 C9H7NO3P+ 11 208.0158 2.26
210.0323 C9H9NO3P+ 12 210.0315 3.81
211.0526 C10H12O3P+ 12 211.0519 3.63
222.0867 C9H19O2PS+ 9 222.0838 12.92
223.0893 C8[13]CH19O2PS+ 1 223.0877 7.35
236.0474 C11H11NO3P+ 12 236.0471 1.08
238.0638 C10H12N3O2S+ 11 238.0645 -2.96
253.9772 C13H3O4P+ 7 253.9763 3.31
271.9881 C12H4N2O4S+ 6 271.9886 -1.76
300.0192 C14H8N2O4S+ 4 300.0199 -2.32
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
113.9528 8292 5
148.0492 24800 17
159.041 9332 6
166.0597 35504 25
169.9675 7152 5
176.0443 232268 167
177.0283 11172 8
177.0513 97468 70
178.0573 13608 9
181.0055 12636 9
183.0211 56584 40
192.021 14768 10
194.0551 1385636 999
195.0579 82464 59
196.0601 7708 5
205.0836 42440 30
206.0902 13580 9
208.0163 20576 14
210.0323 70328 50
211.0526 31388 22
222.0867 439524 316
223.0893 37152 26
236.0474 13416 9
238.0638 48584 35
253.9772 7040 5
271.9881 16260 11
300.0192 8740 6
//
