MassBank Record: UF402002



 Pyrazophos; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF402002
RECORD_TITLE: Pyrazophos; LC-ESI-ITFT; MS2; CE: 80; 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
PUBLICATION: 
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$LINK: CHEMSPIDER 24247
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (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: splash10-2z00000000-35e2fab0d4ba5eec1b9b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 80.9735 H2O3P+ 1 80.9736 -0.95 96.9508 H2O2PS+ 1 96.9508 0.06 98.9843 H4O4P+ 1 98.9842 1.14 113.9536 H3O3PS+ 1 113.9535 0.42 114.9614 H4O3PS+ 1 114.9613 0.39 133.0636 C7H7N3+ 2 133.0634 0.81 139.0503 C6H7N2O2+ 3 139.0502 0.91 148.0506 C7H6N3O+ 2 148.0505 0.6 149.0347 C7H5N2O2+ 3 149.0346 0.91 150.0663 C7H8N3O+ 2 150.0662 0.73 151.0505 C3H10N3O2P+ 3 151.0505 -0.33 155.0461 C4H12O4P+ 2 155.0468 -4.37 159.0428 C2H11N2O4S+ 2 159.0434 -3.56 166.0613 C7H8N3O2+ 2 166.0611 0.96 167.0455 C3H10N3O3P+ 2 167.0454 0.65 176.0456 C8H6N3O2+ 2 176.0455 0.8 177.0296 C8H5N2O3+ 2 177.0295 0.54 177.0533 C8H7N3O2+ 2 177.0533 0.33 178.0606 C8H8N3O2+ 1 178.0611 -2.87 183.0224 C7H7N2O2S+ 3 183.0223 0.55 192.0227 C8H6N3OS+ 1 192.0226 0.4 194.0561 C8H8N3O3+ 1 194.056 0.59 195.0593 C5H14N3OPS+ 2 195.059 1.52 205.0847 C10H11N3O2+ 3 205.0846 0.6 208.0177 C8H6N3O2S+ 2 208.0175 0.84 210.0334 C8H8N3O2S+ 2 210.0332 1.02 211.0539 C5H14N3O2PS+ 3 211.0539 0.16 222.0873 C10H12N3O3+ 1 222.0873 0.06 253.9789 C8H5N3O3PS+ 3 253.9784 2.2 256.0121 C8H7N3O5P+ 2 256.0118 1.05 271.9895 C8H7N3O4PS+ 3 271.9889 2.16 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 80.9735 20131.1 9 96.9508 524005.9 235 98.9843 45248.4 20 113.9536 266106.9 119 114.9614 735110.6 331 133.0636 21000.9 9 139.0503 294338.5 132 148.0506 1186902.6 534 149.0347 140612.8 63 150.0663 57491.7 25 151.0505 8094.5 3 155.0461 9621.8 4 159.0428 203918.4 91 166.0613 498626.3 224 167.0455 12274.2 5 176.0456 2171762.8 977 177.0296 235379.3 105 177.0533 651805.4 293 178.0606 36928 16 183.0224 360297.1 162 192.0227 27346.8 12 194.0561 2218414.8 999 195.0593 60119 27 205.0847 40944.9 18 208.0177 23111.6 10 210.0334 37980 17 211.0539 12841.1 5 222.0873 29183.8 13 253.9789 22954.3 10 256.0121 19793.4 8 271.9895 9645.3 4 //