ACCESSION: MSBNK-Athens_Univ-AU260403
RECORD_TITLE: Pyrazophos; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 11.469 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$FOCUSED_ION: BASE_PEAK 374.0932
MS$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: splash10-00di-0390000000-74baccbc07729f32643e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
141.9831 C4H2N2O2S+ 7 141.9831 -0.08
142.9913 H6N3O2PS+ 7 142.9913 0.17
170.0148 C2H9N3O2PS+ 11 170.0148 0.41
176.044 CH11N3O5P+ 9 176.0431 5.37
177.0515 CH12N3O5P+ 9 177.0509 3.39
183.0209 C8H8O3P+ 10 183.0206 1.87
192.0216 C3H13O5PS+ 11 192.0216 0.2
194.0551 C7H15O2PS+ 7 194.0525 13.4
195.0579 C6[13]CH15O2PS+ 1 195.0564 7.82
204.9367 C5H2O5PS+ 3 204.9355 5.81
205.0834 C3H16N3O5P+ 11 205.0822 5.74
206.0892 C9H19OPS+ 14 206.0889 1.42
208.0164 C9H7NO3P+ 12 208.0158 2.87
210.0322 C9H9NO3P+ 12 210.0315 3.46
211.0528 C9H11N2O2S+ 12 211.0536 -3.56
222.0867 C10H12N3O3+ 9 222.0873 -2.94
223.0896 C9[13]CH12N3O3+ 1 223.0912 -7.18
224.0914 C8[13]C2H12N3O3+ 1 224.0946 -14.04
236.0481 C10H10N3O2S+ 11 236.0488 -3.2
238.064 C10H12N3O2S+ 11 238.0645 -2.14
239.0664 C9[13]CH12N3O2S+ 1 239.0684 -8.26
240.0603 C10H12N3O2[34]S+ 1 240.0608 -2.28
271.9884 C12H4N2O4S+ 6 271.9886 -0.66
300.0196 C14H8N2O4S+ 4 300.0199 -1.22
318.0304 C14H10N2O5S+ 3 318.0305 -0.14
328.0515 C12H15N3O4PS+ 2 328.0515 -0.14
346.0614 C12H17N3O5PS+ 1 346.0621 -1.99
374.093 C14H21N3O5PS+ 1 374.0934 -1.08
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
141.9831 12752 9
142.9913 8120 6
170.0148 14556 11
176.044 53756 42
177.0515 27820 21
183.0209 16668 13
192.0216 10576 8
194.0551 453284 354
195.0579 32152 25
204.9367 6760 5
205.0834 44696 34
206.0892 10408 8
208.0164 11088 8
210.0322 62284 48
211.0528 41896 32
222.0867 1276220 999
223.0896 96696 75
224.0914 8368 6
236.0481 38748 30
238.064 189624 148
239.0664 19396 15
240.0603 7140 5
271.9884 8464 6
300.0196 24492 19
318.0304 26308 20
328.0515 8268 6
346.0614 31944 25
374.093 27920 21
//
