ACCESSION: MSBNK-Athens_Univ-AU263306
RECORD_TITLE: Pyriproxyfen; LC-ESI-QTOF; MS2; CE: Ramp 22.0-33.1 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.0-33.1 eV
AC$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 12.590 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$FOCUSED_ION: BASE_PEAK 322.1451
MS$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$SPLASH: splash10-000b-5920000000-43b64035d1790f55a8ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0378 C6H5+ 1 77.0386 -10.59
  78.0333 C5H4N+ 1 78.0338 -6.63
  91.0544 C7H7+ 1 91.0542 1.38
  95.0492 C6H7O+ 1 95.0491 0.12
  96.0456 C5H6NO+ 1 96.0444 12.78
  105.0705 C8H9+ 1 105.0699 6.14
  106.075 C7[13]CH9+ 1 106.0738 11.34
  107.0494 C7H7O+ 1 107.0491 2.71
  115.054 C9H7+ 1 115.0542 -2.17
  119.0493 C8H7O+ 1 119.0491 1.2
  120.0524 C7[13]CH7O+ 1 120.053 -5.61
  128.0613 C10H8+ 1 128.0621 -5.58
  129.0694 C10H9+ 1 129.0699 -3.38
  130.0727 C9[13]CH9+ 1 130.0738 -8.07
  133.0645 C9H9O+ 1 133.0648 -2.41
  134.0724 C9H10O+ 1 134.0726 -1.61
  135.0754 C8[13]CH10O+ 1 135.0765 -8.04
  136.0755 C8H10NO+ 1 136.0757 -1.58
  141.0692 C11H9+ 1 141.0699 -5.14
  153.0684 C12H9+ 1 153.0699 -9.41
  157.0639 C11H9O+ 1 157.0648 -5.53
  170.0715 C12H10O+ 1 170.0726 -6.8
  171.0788 C12H11O+ 1 171.0804 -9.64
  181.0636 C13H9O+ 1 181.0648 -6.32
  185.059 C12H9O2+ 1 185.0597 -3.96
  186.0628 C11[13]CH9O2+ 1 186.0636 -4.41
  187.0683 C10[13]C2H9O2+ 1 187.067 7.37
  194.0716 C14H10O+ 1 194.0726 -5.04
  198.0662 C13H10O2+ 1 198.0675 -6.95
  199.0743 C13H11O2+ 1 199.0754 -5.26
  199.1112 C14H15O+ 1 199.1117 -2.72
  200.0775 C12[13]CH11O2+ 1 200.0793 -8.69
  209.0952 C15H13O+ 1 209.0961 -4.48
  212.082 C14H12O2+ 1 212.0832 -5.37
  227.1062 C15H15O2+ 1 227.1067 -1.84
  228.1095 C14[13]CH15O2+ 1 228.1106 -4.59
  322.1437 C20H20NO3+ 1 322.1438 -0.14
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  77.0378 12084 10
  78.0333 26572 22
  91.0544 21028 17
  95.0492 15396 13
  96.0456 1176624 999
  105.0705 56884 48
  106.075 6272 5
  107.0494 10444 8
  115.054 11196 9
  119.0493 198372 168
  120.0524 14680 12
  128.0613 19524 16
  129.0694 171864 145
  130.0727 16116 13
  133.0645 74960 63
  134.0724 328224 278
  135.0754 26996 22
  136.0755 34384 29
  141.0692 37692 32
  153.0684 6580 5
  157.0639 40948 34
  170.0715 18664 15
  171.0788 17068 14
  181.0636 12540 10
  185.059 828952 703
  186.0628 122536 104
  187.0683 8260 7
  194.0716 10908 9
  198.0662 8088 6
  199.0743 72280 61
  199.1112 15812 13
  200.0775 9696 8
  209.0952 20604 17
  212.082 5956 5
  227.1062 385136 326
  228.1095 71728 60
  322.1437 13428 11
//