ACCESSION: MSBNK-Eawag-EQ01139408
RECORD_TITLE: Pyrazophos; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11394

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=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=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$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-403
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.575 min

MS$FOCUSED_ION: BASE_PEAK 374.0932
MS$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 3.11.0.1

PK$SPLASH: splash10-02td-9000000000-30a71b1f8a1e2de56cc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.53
  52.0181 C3H2N+ 1 52.0182 -1.55
  53.0022 C3HO+ 1 53.0022 -0.73
  54.0338 C3H4N+ 1 54.0338 -0.44
  55.018 C3H3O+ 1 55.0178 2.62
  56.0495 C3H6N+ 1 56.0495 -0.07
  62.9633 O2P+ 1 62.963 3.52
  64.0184 H5N2P+ 2 64.0185 -2.04
  64.9787 H2O2P+ 1 64.9787 -0.46
  65.0386 C5H5+ 1 65.0386 -0.24
  66.0338 C4H4N+ 1 66.0338 -0.8
  67.0178 C4H3O+ 1 67.0178 -0.96
  67.0293 C3H3N2+ 1 67.0291 3.09
  67.0418 C4H5N+ 2 67.0417 1.57
  68.0131 C3H2NO+ 1 68.0131 -0.38
  68.0495 C4H6N+ 2 68.0495 0.5
  70.0287 C3H4NO+ 1 70.0287 -0.31
  76.0182 C5H2N+ 2 76.0182 0.04
  77.0261 C5H3N+ 2 77.026 0.68
  78.0337 C5H4N+ 1 78.0338 -1.54
  78.9402 OPS+ 1 78.9402 -0.26
  79.0291 C4H3N2+ 2 79.0291 0.41
  79.0418 C5H5N+ 2 79.0417 1.92
  80.0132 H5N2OP+ 2 80.0134 -1.93
  80.9735 H2O3P+ 1 80.9736 -0.76
  81.0446 C4H5N2+ 2 81.0447 -1.09
  82.0286 C4H4NO+ 1 82.0287 -1.52
  92.0497 C6H6N+ 3 92.0495 2.78
  93.0447 C5H5N2+ 2 93.0447 -0.56
  94.0288 C5H4NO+ 2 94.0287 0.5
  95.0604 C5H7N2+ 2 95.0604 -0.26
  96.9508 H2O2PS+ 1 96.9508 0.23
  98.9841 H4O4P+ 1 98.9842 -0.77
  110.0351 C4H4N3O+ 1 110.0349 2.05
  114.9613 H4O3PS+ 1 114.9613 -0.28
  120.0554 C6H6N3+ 1 120.0556 -1.48
  121.0396 C6H5N2O+ 2 121.0396 -0.65
  148.0505 C7H6N3O+ 2 148.0505 -0.33
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  51.0228 4425206.5 232
  52.0181 3242351 170
  53.0022 2459140.2 129
  54.0338 5158211 271
  55.018 1211703.5 63
  56.0495 1689420.6 88
  62.9633 673126.4 35
  64.0184 1511360.2 79
  64.9787 18051020 949
  65.0386 3586826 188
  66.0338 18997806 999
  67.0178 2993548.2 157
  67.0293 767734 40
  67.0418 2055251.1 108
  68.0131 9774417 513
  68.0495 2100294.8 110
  70.0287 1510601.1 79
  76.0182 2117691.8 111
  77.0261 872651.9 45
  78.0337 4440321 233
  78.9402 8784899 461
  79.0291 1090024.6 57
  79.0418 1163981.8 61
  80.0132 1690916.1 88
  80.9735 3937740 207
  81.0446 681485.1 35
  82.0286 938552.6 49
  92.0497 1370638.6 72
  93.0447 12867532 676
  94.0288 5917498 311
  95.0604 2001753.8 105
  96.9508 15286919 803
  98.9841 5044107 265
  110.0351 1284896 67
  114.9613 4991808.5 262
  120.0554 893340.1 46
  121.0396 2537352 133
  148.0505 1847162.8 97
//