ACCESSION: MSBNK-UFZ-UF402001
RECORD_TITLE: Pyrazophos; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-0006-0930000000-a0dcec484416d7d55b06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.9736 H2O3P+ 1 80.9736 -0.47
  96.9508 H2O2PS+ 1 96.9508 0.06
  98.984 H4O4P+ 1 98.9842 -1.32
  113.9535 H3O3PS+ 1 113.9535 0.28
  114.9613 H4O3PS+ 1 114.9613 0.06
  133.0637 C7H7N3+ 2 133.0634 2.07
  139.0501 C6H7N2O2+ 2 139.0502 -0.52
  148.0507 C7H6N3O+ 2 148.0505 0.81
  149.0342 C7H5N2O2+ 2 149.0346 -2.57
  150.0665 C7H8N3O+ 2 150.0662 2.05
  151.0506 C3H10N3O2P+ 3 151.0505 0.58
  155.0475 C4H12O4P+ 2 155.0468 4.39
  159.0429 C2H11N2O4S+ 2 159.0434 -3.46
  165.0118 C7H5N2OS+ 2 165.0117 0.55
  166.0613 C7H8N3O2+ 2 166.0611 0.96
  167.0454 C3H10N3O3P+ 2 167.0454 0.11
  170.0162 C4H11O3PS+ 2 170.0161 0.78
  176.0456 C8H6N3O2+ 2 176.0455 0.71
  177.0296 C8H5N2O3+ 2 177.0295 0.54
  177.0534 C8H7N3O2+ 2 177.0533 0.51
  178.0607 C8H8N3O2+ 1 178.0611 -2.1
  183.0224 C7H7N2O2S+ 3 183.0223 0.55
  192.0228 C8H6N3OS+ 1 192.0226 1.11
  194.0561 C8H8N3O3+ 1 194.056 0.28
  195.0592 C5H14N3OPS+ 2 195.059 1.29
  205.0847 C10H11N3O2+ 3 205.0846 0.6
  208.0178 C8H6N3O2S+ 2 208.0175 1.21
  209.0382 C5H12N3O2PS+ 3 209.0382 -0.39
  210.0333 C8H8N3O2S+ 2 210.0332 0.51
  222.0874 C10H12N3O3+ 1 222.0873 0.27
  236.0491 C10H10N3O2S+ 3 236.0488 1.03
  238.0646 C10H12N3O2S+ 2 238.0645 0.61
  253.9786 C8H5N3O3PS+ 3 253.9784 0.76
  256.0125 C8H7N3O5P+ 2 256.0118 2.84
  271.9893 C8H7N3O4PS+ 3 271.9889 1.38
  300.0206 C10H11N3O4PS+ 3 300.0202 1.31
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  80.9736 13107.8 2
  96.9508 281701.8 62
  98.984 8958.6 2
  113.9535 352589.7 78
  114.9613 419048.1 93
  133.0637 9475.5 2
  139.0501 7872.9 1
  148.0507 72893.8 16
  149.0342 7730.1 1
  150.0665 9996.7 2
  151.0506 10716.1 2
  155.0475 5198.9 1
  159.0429 40353.6 9
  165.0118 19523.6 4
  166.0613 75882.6 16
  167.0454 7356.8 1
  170.0162 6313.5 1
  176.0456 1045438.9 233
  177.0296 44408.9 9
  177.0534 471560.6 105
  178.0607 10858.2 2
  183.0224 299245.8 66
  192.0228 91307.8 20
  194.0561 4471477.5 999
  195.0592 31876.3 7
  205.0847 270673.7 60
  208.0178 129581.8 28
  209.0382 34977.5 7
  210.0333 372093.6 83
  222.0874 1760482.8 393
  236.0491 94863 21
  238.0646 204201.2 45
  253.9786 57841 12
  256.0125 32277.7 7
  271.9893 128221.3 28
  300.0206 47878.2 10
//