ACCESSION: MSBNK-Athens_Univ-AU260402
RECORD_TITLE: Pyrazophos; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 11.470 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$FOCUSED_ION: BASE_PEAK 374.0939
MS$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-0089000000-f21ab90f5ab0851a6860
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
155.0457 C2H10N3O3P+ 7 155.0454 1.82
170.0152 C14H2+ 11 170.0151 0.34
176.0444 C8H6N3O2+ 9 176.0455 -6.17
194.0553 C8H8N3O3+ 8 194.056 -3.5
205.0837 C10H11N3O2+ 11 205.0846 -4.52
206.0891 C9H19OPS+ 14 206.0889 1.14
210.0327 C8H8N3O2S+ 12 210.0332 -2.46
211.0529 C9H11N2O2S+ 12 211.0536 -3.2
222.087 C10H12N3O3+ 10 222.0873 -1.23
223.0901 C9[13]CH12N3O3+ 1 223.0912 -5.19
224.092 C8[13]C2H12N3O3+ 1 224.0946 -11.37
236.0484 C10H10N3O2S+ 11 236.0488 -1.99
238.0642 C10H12N3O2S+ 11 238.0645 -1.11
239.0668 C9[13]CH12N3O2S+ 1 239.0684 -6.62
240.0611 C10H12N3O2[34]S+ 1 240.0608 1.01
250.1175 C12H16N3O3+ 8 250.1186 -4.31
266.0942 C13H17NO3P+ 10 266.0941 0.51
300.0196 C14H8N2O4S+ 4 300.0199 -1.16
318.031 C14H10N2O5S+ 3 318.0305 1.48
319.0342 C13[13]CH10N2O5S+ 1 319.0344 -0.77
328.0512 C12H15N3O4PS+ 2 328.0515 -1.03
346.0624 C12H17N3O5PS+ 1 346.0621 0.89
347.0652 C11[13]CH17N3O5PS+ 1 347.066 -2.32
348.0614 C12H17N3O5P[34]S+ 1 348.0584 8.58
374.0941 C14H21N3O5PS+ 1 374.0934 1.82
375.0966 C13[13]CH21N3O5PS+ 1 375.0973 -1.85
376.0917 C14H21N3O5P[34]S+ 1 376.0897 5.13
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
155.0457 12980 15
170.0152 13452 15
176.0444 4668 5
194.0553 33904 39
205.0837 17160 20
206.0891 4788 5
210.0327 11160 13
211.0529 14292 16
222.087 855100 999
223.0901 72772 85
224.092 5628 6
236.0484 22176 25
238.0642 145000 169
239.0668 16352 19
240.0611 6072 7
250.1175 4316 5
266.0942 6912 8
300.0196 14012 16
318.031 51872 60
319.0342 5996 7
328.0512 12592 14
346.0624 200140 233
347.0652 25484 29
348.0614 8768 10
374.0941 789500 922
375.0966 106380 124
376.0917 29788 34
//
