ACCESSION: MSBNK-Athens_Univ-AU260406
RECORD_TITLE: Pyrazophos; LC-ESI-QTOF; MS2; CE: Ramp 23.1-34.6 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2604

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$EXACT_MASS: 373.0861284
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.1-34.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.461 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 374.0933
MS$FOCUSED_ION: PRECURSOR_M/Z 374.0934
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-0492000000-30aad7291705c6f57c22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9783 H2O2P+ 1 64.9787 -6.53
  93.0103 C2H6O2P+ 4 93.01 3.47
  98.985 H4O4P+ 2 98.9842 8.42
  113.9543 H3O3PS+ 2 113.9535 6.75
  114.9625 H4O3PS+ 2 114.9613 10.48
  127.0156 C2H8O4P+ 7 127.0155 1.02
  141.9843 C8HNP+ 7 141.9841 0.98
  142.992 C8H2NP+ 7 142.9919 0.4
  148.0491 C2H13O5P+ 8 148.0495 -3.11
  155.0458 C2H10N3O3P+ 7 155.0454 2.51
  166.06 C7H8N3O2+ 9 166.0611 -6.86
  170.0152 C14H2+ 11 170.0151 0.56
  176.0448 C8H6N3O2+ 9 176.0455 -3.64
  177.0519 C10H9O3+ 9 177.0546 -15.11
  178.0579 C9[13]CH9O3+ 1 178.0585 -3.55
  183.0215 C7H7N2O2S+ 9 183.0223 -4.15
  192.0215 C3H13O5PS+ 11 192.0216 -0.34
  194.0556 C8H8N3O3+ 9 194.056 -2.16
  195.0585 C7[13]CH8N3O3+ 1 195.0599 -7.32
  204.9368 C5H2O5PS+ 3 204.9355 6.44
  205.0843 C12H13O3+ 13 205.0859 -8.11
  206.0899 C11[13]CH13O3+ 1 206.0898 0.15
  208.0164 C9H7NO3P+ 12 208.0158 2.89
  210.0328 C9H9NO3P+ 11 210.0315 6.47
  211.0354 C8[13]CH9NO3P+ 1 211.0354 0
  211.0532 C10H12O3P+ 11 211.0519 6.38
  212.0553 C9[13]CH12O3P+ 1 212.0558 -2.32
  222.0872 C12H14O4+ 10 222.0887 -6.72
  223.0903 C11[13]CH14O4+ 1 223.0926 -10.26
  224.0925 C12H14O3[18]O+ 1 224.0935 -4.13
  236.0488 C11H11NO3P+ 10 236.0471 7.31
  237.0512 C10[13]CH11NO3P+ 1 237.051 0.79
  238.0644 C10H12N3O2S+ 10 238.0645 -0.35
  239.0672 C9[13]CH12N3O2S+ 1 239.0684 -5.01
  240.06 C10H12N3O2[34]S+ 1 240.0608 -3.52
  250.1179 C12H16N3O3+ 8 250.1186 -3
  266.0962 C12H16N3O2S+ 11 266.0958 1.62
  271.9892 C8H7N3O4PS+ 6 271.9889 0.85
  289.9982 C12H6N2O5S+ 5 289.9992 -3.42
  300.0201 C14H8N2O4S+ 4 300.0199 0.46
  318.0314 C13H9N3O5P+ 3 318.0274 12.4
  319.0328 C12[13]CH9N3O5P+ 1 319.0313 4.7
  328.0516 C12H15N3O4PS+ 2 328.0515 0.18
  346.0627 C12H17N3O5PS+ 1 346.0621 1.72
  347.0651 C11[13]CH17N3O5PS+ 1 347.066 -2.76
  348.0617 C12H17N3O5P[34]S+ 1 348.0584 9.37
  374.0942 C14H21N3O5PS+ 1 374.0934 2.21
  375.0974 C13[13]CH21N3O5PS+ 1 375.0973 0.27
  376.0927 C14H21N3O5P[34]S+ 1 376.0897 7.87
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  64.9783 5560 10
  93.0103 6896 13
  98.985 7496 14
  113.9543 10848 20
  114.9625 18536 35
  127.0156 3164 6
  141.9843 6192 11
  142.992 4020 7
  148.0491 3212 6
  155.0458 5220 9
  166.06 3700 7
  170.0152 9368 17
  176.0448 45536 86
  177.0519 19212 36
  178.0579 3100 5
  183.0215 11316 21
  192.0215 6864 13
  194.0556 272516 518
  195.0585 22128 42
  204.9368 4584 8
  205.0843 32228 61
  206.0899 6552 12
  208.0164 7340 13
  210.0328 36980 70
  211.0354 3804 7
  211.0532 27432 52
  212.0553 2700 5
  222.0872 524680 999
  223.0903 73920 140
  224.0925 7032 13
  236.0488 23664 45
  237.0512 3304 6
  238.0644 126584 241
  239.0672 14936 28
  240.06 4628 8
  250.1179 3256 6
  266.0962 3100 5
  271.9892 6072 11
  289.9982 4104 7
  300.0201 13260 25
  318.0314 29308 55
  319.0328 3084 5
  328.0516 8376 15
  346.0627 67580 128
  347.0651 9040 17
  348.0617 2828 5
  374.0942 127224 242
  375.0974 22076 42
  376.0927 7336 13
//