ACCESSION: MSBNK-UFZ-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
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 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$SPLASH: splash10-004m-0900000000-35e2fab0d4ba5eec1b9b
PK$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
//