ACCESSION: MSBNK-UFZ-UF402003
RECORD_TITLE: Pyrazophos; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4020
CH$NAME: Pyrazophos
CH$NAME: 2-Diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate-ethyl
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H20N3O5PS
CH$EXACT_MASS: 373.0861
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 26.552 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 374.0929
MS$FOCUSED_ION: PRECURSOR_M/Z 374.0934
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 2.2.1
PK$SPLASH: splash10-0072-0096000000-3634e228f0b64b587fc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
165.0116 C7H5N2OS+ 2 165.0117 -0.75
170.0166 C4H11O3PS+ 1 170.0161 3.11
176.0458 C8H6N3O2+ 2 176.0455 1.93
192.0231 C8H6N3OS+ 2 192.0226 2.38
194.0564 C8H8N3O3+ 1 194.056 1.85
205.0851 C4H17N2O5S+ 4 205.0853 -0.98
208.0184 C12H5N2P+ 4 208.0185 -0.56
209.0382 C5H12N3O2PS+ 3 209.0382 -0.24
210.0336 C8H8N3O2S+ 3 210.0332 2.04
211.054 C5H14N3O2PS+ 3 211.0539 0.67
222.0876 C10H12N3O3+ 2 222.0873 1.43
223.091 C7H18N3OPS+ 3 223.0903 3.28
238.0648 C10H12N3O2S+ 3 238.0645 1.38
239.0683 C13H9N3O2+ 1 239.0689 -2.47
254.0585 C10H12N3O3S+ 2 254.0594 -3.47
264.0811 C12H14N3O2S+ 3 264.0801 3.51
266.0964 C12H16N3O2S+ 3 266.0958 2.44
271.9896 C8H7N3O4PS+ 3 271.9889 2.28
289.9998 C8H9N3O5PS+ 2 289.9995 1.02
301.0057 C10H10N2O5PS+ 2 301.0043 4.72
318.0316 C10H13N3O5PS+ 2 318.0308 2.35
328.0525 C14H17O5PS+ 2 328.0529 -1.02
346.0627 C12H17N3O5PS+ 1 346.0621 1.78
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
165.0116 8810.5 1
170.0166 19234.9 3
176.0458 66088.8 12
192.0231 86352.8 16
194.0564 365207.2 70
205.0851 89952.4 17
208.0184 11827.5 2
209.0382 9363.7 1
210.0336 231808.7 44
211.054 336645.6 64
222.0876 3975932 766
223.091 36440.4 7
238.0648 3585134.2 690
239.0683 27971.8 5
254.0585 6070.3 1
264.0811 5728.7 1
266.0964 138975.5 26
271.9896 8425.6 1
289.9998 14769.1 2
301.0057 9805.6 1
318.0316 641740.7 123
328.0525 248866 47
346.0627 5184503 999
//
