ACCESSION: MSBNK-LCSB-LU068502
RECORD_TITLE: Pyrazophos; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 685
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9899
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9895
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 373.0861
CH$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$LINK: CHEMSPIDER
24247
AC$INSTRUMENT: Q Exactive 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 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.878 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 374.0934
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14122466.375
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-00di-0192000000-6f62b2acf320326e0d08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.9786 H2O2P+ 1 64.9787 -1.89
82.9892 H4O3P+ 1 82.9893 -1.15
93.01 C2H6O2P+ 2 93.01 -0.34
98.9842 H4O4P+ 1 98.9842 -0.01
109.0048 C2H6O3P+ 3 109.0049 -0.55
111.0205 C2H8O3P+ 3 111.0206 -0.95
113.9535 H3O3PS+ 1 113.9535 -0.09
114.9613 H4O3PS+ 1 114.9613 -0.19
125.9898 C2H7O2PS+ 3 125.9899 -0.57
130.9561 H4O4PS+ 1 130.9562 -0.95
139.052 C4H12O3P+ 5 139.0519 1.29
140.9767 C2H6O3PS+ 4 140.977 -1.95
141.9848 C2H7O3PS+ 4 141.9848 -0.3
142.9927 C2H8O3PS+ 4 142.9926 0.36
149.0589 CH13N2O4S+ 5 149.0591 -1.02
170.016 C4H11O3PS+ 6 170.0161 -0.4
176.0454 C8H6N3O2+ 5 176.0455 -0.08
177.053 C8H7N3O2+ 6 177.0533 -1.36
183.0222 C7H7N2O2S+ 7 183.0223 -0.23
192.0225 C8H6N3OS+ 8 192.0226 -0.72
194.056 C8H8N3O3+ 3 194.056 0.06
195.0763 C9H11N2O3+ 4 195.0764 -0.79
204.0767 C10H10N3O2+ 7 204.0768 -0.35
205.0846 C10H11N3O2+ 7 205.0846 0.27
206.0923 C10H12N3O2+ 7 206.0924 -0.66
208.0176 C8H6N3O2S+ 8 208.0175 0.56
210.0332 C8H8N3O2S+ 8 210.0332 -0.04
211.0535 C9H11N2O2S+ 8 211.0536 -0.24
222.0872 C10H12N3O3+ 3 222.0873 -0.51
236.0488 C10H10N3O2S+ 8 236.0488 -0.24
238.0643 C10H12N3O2S+ 8 238.0645 -0.57
250.1182 C12H16N3O3+ 3 250.1186 -1.53
266.0956 C12H16N3O2S+ 6 266.0958 -0.75
271.9893 C8H7N3O4PS+ 6 271.9889 1.19
289.9994 C8H9N3O5PS+ 4 289.9995 -0.44
300.0202 C10H11N3O4PS+ 4 300.0202 -0.21
302.0533 C14H13N3OPS+ 1 302.0511 7.11
318.0308 C10H13N3O5PS+ 3 318.0308 -0.12
328.0515 C12H15N3O4PS+ 2 328.0515 -0.2
332.0469 C11H15N3O5PS+ 2 332.0465 1.35
346.0621 C12H17N3O5PS+ 1 346.0621 -0.13
374.0934 C14H21N3O5PS+ 1 374.0934 -0.03
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
64.9786 13847.4 1
82.9892 20373.2 2
93.01 38547.1 5
98.9842 10085.4 1
109.0048 9949.9 1
111.0205 15451.1 2
113.9535 117718.1 16
114.9613 157141.9 22
125.9898 12779.1 1
130.9561 36785.3 5
139.052 13036.6 1
140.9767 15545.7 2
141.9848 147037.1 20
142.9927 46483.1 6
149.0589 11345 1
170.016 308550 43
176.0454 68059.5 9
177.053 42885.5 6
183.0222 50198.5 7
192.0225 65882.1 9
194.056 698833.2 98
195.0763 18643.3 2
204.0767 8118.9 1
205.0846 309650.4 43
206.0923 31061.4 4
208.0176 24068.2 3
210.0332 381680.1 53
211.0535 353997.2 50
222.0872 7071597.5 999
236.0488 382799.2 54
238.0643 2379271.5 336
250.1182 30538.2 4
266.0956 58476.3 8
271.9893 24767.4 3
289.9994 42141.7 5
300.0202 143431.7 20
302.0533 16931.8 2
318.0308 455225.7 64
328.0515 106927.7 15
332.0469 18978.2 2
346.0621 821627.9 116
374.0934 996048.9 140
//
