ACCESSION: MSBNK-Athens_Univ-AU263305
RECORD_TITLE: Pyriproxyfen; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 12.634 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$FOCUSED_ION: BASE_PEAK 322.1446
MS$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$SPLASH: splash10-004i-0900000000-7b403b3540ac3bdedbf7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0538 C9H7+ 1 115.0542 -3.31
  116.0574 C8[13]CH7+ 1 116.0581 -6.69
  117.0693 C9H9+ 1 117.0699 -4.87
  119.0485 C8H7O+ 1 119.0491 -5.74
  120.0514 C7[13]CH7O+ 1 120.053 -13.48
  126.0453 C10H6+ 1 126.0464 -8.98
  127.0533 C10H7+ 1 127.0542 -7.36
  128.0613 C10H8+ 1 128.0621 -5.6
  129.0689 C10H9+ 1 129.0699 -7.44
  130.0723 C9[13]CH9+ 1 130.0738 -11.39
  131.0482 C9H7O+ 1 131.0491 -7.43
  131.0761 C8[13]C2H9+ 1 131.0771 -7.66
  133.0637 C9H9O+ 1 133.0648 -8.43
  134.071 C9H10O+ 1 134.0726 -11.94
  135.0755 C8[13]CH10O+ 1 135.0765 -7.24
  136.0749 C8H10NO+ 1 136.0757 -6.08
  139.0529 C11H7+ 1 139.0542 -9.48
  140.0597 C11H8+ 1 140.0621 -16.62
  141.0688 C11H9+ 1 141.0699 -7.29
  142.0734 C10[13]CH9+ 1 142.0738 -2.98
  143.0837 C11H11+ 1 143.0855 -13.1
  145.0634 C10H9O+ 1 145.0648 -9.72
  146.0669 C9[13]CH9O+ 1 146.0687 -12.1
  152.0609 C12H8+ 1 152.0621 -7.8
  153.0682 C12H9+ 1 153.0699 -10.97
  154.0727 C11[13]CH9+ 1 154.0738 -7.21
  155.0593 C7H9NO3+ 1 155.0577 10.05
  156.0615 C6[13]CH9NO3+ 1 156.0616 -0.37
  157.0635 C11H9O+ 1 157.0648 -8.04
  158.0681 C10[13]CH9O+ 1 158.0687 -4.07
  165.0682 C13H9+ 1 165.0699 -9.87
  166.0756 C13H10+ 1 166.0777 -12.62
  168.0558 C12H8O+ 1 168.057 -6.81
  169.0633 C12H9O+ 1 169.0648 -8.62
  170.071 C12H10O+ 1 170.0726 -9.43
  171.078 C12H11O+ 1 171.0804 -14.12
  179.0846 C14H11+ 1 179.0855 -4.91
  181.0636 C13H9O+ 1 181.0648 -6.56
  182.0689 C12[13]CH9O+ 1 182.0687 1.22
  183.0796 C13H11O+ 1 183.0804 -4.65
  184.0501 C12H8O2+ 1 184.0519 -9.43
  185.0586 C12H9O2+ 1 185.0597 -5.74
  186.0636 C11[13]CH9O2+ 1 186.0636 0.05
  189.0688 C15H9+ 1 189.0699 -5.67
  190.076 C15H10+ 1 190.0777 -9.02
  194.0711 C14H10O+ 1 194.0726 -7.65
  195.076 C13[13]CH10O+ 1 195.0765 -2.84
  197.0585 C13H9O2+ 1 197.0597 -6.21
  198.0645 C13H10O2+ 1 198.0675 -15.11
  199.0739 C13H11O2+ 1 199.0754 -7.34
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  115.0538 86744 306
  116.0574 11048 39
  117.0693 3472 12
  119.0485 86824 306
  120.0514 8596 30
  126.0453 3212 11
  127.0533 18908 66
  128.0613 227824 804
  129.0689 282780 999
  130.0723 29184 103
  131.0482 5416 19
  131.0761 1716 6
  133.0637 42764 151
  134.071 25604 90
  135.0755 2208 7
  136.0749 2956 10
  139.0529 6240 22
  140.0597 2492 8
  141.0688 142032 501
  142.0734 19620 69
  143.0837 4124 14
  145.0634 23200 81
  146.0669 2996 10
  152.0609 12128 42
  153.0682 14480 51
  154.0727 1572 5
  155.0593 43220 152
  156.0615 5188 18
  157.0635 51436 181
  158.0681 8568 30
  165.0682 15028 53
  166.0756 6152 21
  168.0558 11400 40
  169.0633 14580 51
  170.071 11696 41
  171.078 4940 17
  179.0846 1684 5
  181.0636 11056 39
  182.0689 1900 6
  183.0796 2236 7
  184.0501 5004 17
  185.0586 82288 290
  186.0636 17012 60
  189.0688 2296 8
  190.076 1696 5
  194.0711 7292 25
  195.076 1584 5
  197.0585 6956 24
  198.0645 2404 8
  199.0739 4804 16
//