ACCESSION: MSBNK-Athens_Univ-AU260405
RECORD_TITLE: Pyrazophos; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 11.479 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$FOCUSED_ION: BASE_PEAK 374.0928
MS$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$SPLASH: splash10-002f-0900000000-ab0fed0afde06a00b57f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.9534 H3O3PS+ 2 113.9535 -1.17
  114.9607 H4O3PS+ 2 114.9613 -5.07
  120.0548 CH13O4P+ 6 120.0546 2.03
  121.039 C6H5N2O+ 5 121.0396 -5.15
  139.0491 C6H7N2O2+ 5 139.0502 -8.21
  148.0495 C6H13PS+ 8 148.047 17.09
  149.0337 C7H5N2O2+ 6 149.0346 -5.53
  149.0524 C5[13]CH13PS+ 1 149.0509 10.09
  150.0647 C2H15O5P+ 8 150.0652 -2.91
  152.0559 H13N2O5P+ 7 152.0557 1.45
  159.0413 C3H12O5P+ 9 159.0417 -2.35
  165.0105 C8H6O2P+ 8 165.01 3
  166.0597 C4H10N2O5+ 9 166.0584 7.98
  167.063 C3[13]CH10N2O5+ 1 167.0623 4.09
  169.9672 C2H5NO4PS+ 6 169.9671 0.36
  176.0445 C8H6N3O2+ 10 176.0455 -5.45
  177.0283 C8H5N2O3+ 6 177.0295 -6.39
  177.0515 C10H9O3+ 9 177.0546 -17.86
  178.0576 C9[13]CH9O3+ 1 178.0585 -5.08
  181.0054 C8H6O3P+ 10 181.0049 2.61
  183.0211 C8H8O3P+ 10 183.0206 2.95
  184.0239 C7[13]CH8O3P+ 1 184.0245 -3.08
  192.021 C9H7NO2P+ 12 192.0209 0.63
  194.0552 C8H8N3O3+ 8 194.056 -4.08
  195.0579 C7[13]CH8N3O3+ 1 195.0599 -10.43
  196.0593 C6[13]C2H8N3O3+ 1 196.0633 -20.17
  199.0165 C13HN3+ 10 199.0165 0.24
  205.0836 C10H11N3O2+ 11 205.0846 -4.9
  206.0898 C7H14N2O5+ 12 206.0897 0.55
  208.0167 C9H7NO3P+ 12 208.0158 4.07
  210.0323 C8H8N3O2S+ 13 210.0332 -4.04
  211.0527 C10H12O3P+ 13 211.0519 3.93
  222.0863 C9H19O2PS+ 8 222.0838 11.27
  223.0892 C8[13]CH19O2PS+ 1 223.0877 6.76
  238.0634 C11H13NO3P+ 12 238.0628 2.62
  253.9776 C12H2N2O3S+ 7 253.9781 -1.76
  256.0122 C8H7N3O5P+ 10 256.0118 1.62
  271.9882 C12H4N2O4S+ 6 271.9886 -1.64
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  113.9534 3460 5
  114.9607 3636 5
  120.0548 6628 9
  121.039 5456 7
  139.0491 19248 28
  148.0495 62484 90
  149.0337 8220 11
  149.0524 6624 9
  150.0647 4944 7
  152.0559 3540 5
  159.0413 15756 22
  165.0105 7320 10
  166.0597 64200 93
  167.063 4248 6
  169.9672 9012 13
  176.0445 274748 400
  177.0283 18668 27
  177.0515 91900 133
  178.0576 15840 23
  181.0054 16460 23
  183.0211 49496 72
  184.0239 4496 6
  192.021 5376 7
  194.0552 686020 999
  195.0579 44232 64
  196.0593 3656 5
  199.0165 4544 6
  205.0836 13368 19
  206.0898 6044 8
  208.0167 7548 10
  210.0323 17044 24
  211.0527 7088 10
  222.0863 35828 52
  223.0892 4328 6
  238.0634 3452 5
  253.9776 3808 5
  256.0122 4916 7
  271.9882 5508 8
//