ACCESSION: MSBNK-Athens_Univ-AU263302
RECORD_TITLE: Pyriproxyfen; LC-ESI-QTOF; MS2; CE: 20 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 2633

CH$NAME: Pyriproxyfen
CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₁₉NO₃
CH$EXACT_MASS: 321.1364935
CH$SMILES: CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=CC=CC=N1
CH$IUPAC: InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3
CH$LINK: CAS 95737-68-1
CH$LINK: CHEBI 39260
CH$LINK: KEGG C18605
CH$LINK: PUBCHEM CID:91753
CH$LINK: INCHIKEY NHDHVHZZCFYRSB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82851
CH$LINK: COMPTOX DTXSID1032640

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 12.624 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$FOCUSED_ION: BASE_PEAK 322.1452
MS$FOCUSED_ION: PRECURSOR_M/Z 322.1438
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$SPLASH: splash10-004i-0890000000-9b97d07ecdc05599b05c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0486 C8H7O+ 1 119.0491 -4.8
  129.0689 C10H9+ 1 129.0699 -7.19
  133.0639 C9H9O+ 1 133.0648 -7.02
  134.0718 C9H10O+ 1 134.0726 -6.32
  135.075 C8[13]CH10O+ 1 135.0765 -11.57
  136.0747 C8H10NO+ 1 136.0757 -7.24
  157.0635 C11H9O+ 1 157.0648 -8.23
  170.0714 C12H10O+ 1 170.0726 -7.15
  171.0788 C12H11O+ 1 171.0804 -9.68
  181.0638 C13H9O+ 1 181.0648 -5.62
  181.0997 C14H13+ 1 181.1012 -8.19
  185.0589 C12H9O2+ 1 185.0597 -4.22
  186.0626 C11[13]CH9O2+ 1 186.0636 -5.28
  187.0666 C10[13]C2H9O2+ 1 187.067 -1.87
  194.0711 C14H10O+ 1 194.0726 -7.62
  198.0664 C13H10O2+ 1 198.0675 -5.6
  199.0744 C13H11O2+ 1 199.0754 -4.8
  199.111 C14H15O+ 1 199.1117 -3.61
  200.0775 C12[13]CH11O2+ 1 200.0793 -8.94
  209.0954 C15H13O+ 1 209.0961 -3.43
  212.0821 C14H12O2+ 1 212.0832 -4.88
  227.1063 C15H15O2+ 1 227.1067 -1.53
  228.1096 C14[13]CH15O2+ 1 228.1106 -4.02
  229.1122 C13[13]C2H15O2+ 1 229.1139 -7.6
  322.1438 C20H20NO3+ 1 322.1438 0.19
  323.1466 C19[13]CH20NO3+ 1 323.1477 -3.2
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  119.0486 39852 26
  129.0689 26284 17
  133.0639 82532 54
  134.0718 331472 219
  135.075 27024 17
  136.0747 62292 41
  157.0635 10580 7
  170.0714 13804 9
  171.0788 12404 8
  181.0638 12460 8
  181.0997 7900 5
  185.0589 825752 547
  186.0626 108500 71
  187.0666 8048 5
  194.0711 8096 5
  198.0664 8968 5
  199.0744 95564 63
  199.111 29560 19
  200.0775 13540 8
  209.0954 37588 24
  212.0821 7880 5
  227.1063 1506460 999
  228.1096 193348 128
  229.1122 14460 9
  322.1438 78852 52
  323.1466 19528 12
//